Figure - PMC

Skip to main content

An official website of the United States government

Here's how you know

Here's how you know

Official websites use .gov
A .gov website belongs to an official government organization in the United States.

Secure .gov websites use HTTPS
A lock ( ) or https:// means you've safely connected to the .gov website. Share sensitive information only on official, secure websites.

View full-text article in PMC

. 2017 Jan 21;4(Pt 2):158–174. doi: 10.1107/S2052252516020200

Search in PMC
Search in PubMed
View in NLM Catalog
Add to search

© Christian Jelsch et al. 2017

This is an open-access article distributed under the terms of the Creative Commons Attribution (CC-BY) Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited.

PMC Copyright notice

Contact enrichment ratios in crystals of ketones as a function of S _H, the hydrogen proportion on the Hirshfeld surface. In all the graphs, for a more compact representation, the scale for E values larger than unity has been modified. For a better graphical representation, E values > 1 are replaced by E′ = 2 − 1/E, in order to obtain E′ values in the interval [0., 2.]. In this way, two inverse enrichment ratios are located at the same distance on each side of the line E = 1. The E′ and E scale are both represented in this first graph. Points corresponding to small denominators R _xy < 2% are shown in a smaller size, as they correspond to ratios of small actual and random surfaces. The purple dotted line represents , the mathematically highest possible enrichment value if the whole oxygen atom surface is involved in O⋯H contacts. The maximum contact surface is = S _O, therefore the upper limit is = S _O/(S _O × S _H) = 1/ S _H. The black dotted line represents the lowest possible E _HH value occurring when all C and O atoms interact with H: = (2 × S _H − 1)/. The linear fits on contact enrichments versus surface content are performed for all figures in EXCEL using the E′ values.

Inline graphic — Contact enrichment ratios in crystals of ketones as a function of S _H, the hydrogen proportion on the Hirshfeld surface. In all the graphs, for a more compact representation, the scale for E values larger than unity has been modified. For a better graphical representation, E values > 1 are replaced by E′ = 2 − 1/E, in order to obtain E′ values in the interval [0., 2.]. In this way, two inverse enrichment ratios are located at the same distance on each side of the line E = 1. The E′ and E scale are both represented in this first graph. Points corresponding to small denominators R _xy < 2% are shown in a smaller size, as they correspond to ratios of small actual and random surfaces. The purple dotted line represents , the mathematically highest possible enrichment value if the whole oxygen atom surface is involved in O⋯H contacts. The maximum contact surface is = S _O, therefore the upper limit is = S _O/(S _O × S _H) = 1/ S _H. The black dotted line represents the lowest possible E _HH value occurring when all C and O atoms interact with H: = (2 × S _H − 1)/. The linear fits on contact enrichments versus surface content are performed for all figures in EXCEL using the E′ values.