Table 2. Properties of critical points (CPs) for covalent bonds.
Bond lengths and distances of CPs to the two bonded atoms are given. The electron density, Laplacian value and ellipticity at CP positions are also reported. The SSD uncertainties are given in parentheses. Some remarkable values are indicated in bold. For the X—Y bonds (non-H atoms), the e.s.d.’s obtained by standard propagation error are also reported in brackets.
| Atom | Distance (Å) | |||||||
|---|---|---|---|---|---|---|---|---|
| X | Y | (X, Y) | (X, CP) | (Y, CP) | ρ(r CP) (e Å−3) | ∇2ρ (e Å−5) | ∊ | |
| C4 | C5 | 1.3935 (3) | [4] | 0.68 (2) | 0.72 (2) | 2.184 (8) | −20.7 (4) | 0.21 (2) |
| C3 | C4 | 1.3929 (3) | [4] | 0.683 (9) | 0.710 (9) | 2.18 (2) | −20.3 (6) | 0.222 (9) |
| C5 | C6 | 1.3955 (3) | [3] | 0.696 (9) | 0.700 (9) | 2.11 (2) | −19.5 (4) | 0.25 (1) |
| C2 | C3 | 1.3959 (4) | [4] | 0.643 (8) | 0.753 (8) | 2.11 (2) | −19.1 (3) | 0.20 (1) |
| C1 | C6 | 1.3975 (2) | [3] | 0.685 (8) | 0.712 (7) | 2.166 (9) | −19.8 (4) | 0.235 (7) |
| C1 | C2 | 1.4014 (3) | [3] | 0.706 (8) | 0.695 (8) | 2.17 (2) | −19.3 (4) | 0.20 (1) |
| C1 | C7 | 1.5079 (2) | [3] | 0.784 (6) | 0.724 (6) | 1.70 (2) | −11.5 (3) | 0.019 (9) |
| C7 | C8 | 1.5340 (2) | [3] | 0.776 (5) | 0.758 (5) | 1.592 (7) | −9.9 (2) | 0.101 (8) |
| C8 | C9 | 1.5331 (2) | [3] | 0.775 (5) | 0.758 (5) | 1.62 (1) | −9.9 (3) | 0.15 (2) |
| C9 | C10 | 1.5001 (2) | [2] | 0.712 (6) | 0.788 (6) | 1.73 (1) | −13.2 (3) | 0.17 (1) |
| C10 | C11 | 1.3439 (2) | [2] | 0.682 (8) | 0.662 (8) | 2.28 (2) | −21.6 (4) | 0.334 (8) |
| B1 | C11 | 1.5614 (2) | [2] | 0.495 (3) | 1.066 (3) | 1.30 (2) | −7 (1) | 0.09 (3) |
| B1 | O1 | 1.3711 (2) | [2] | 0.4496 (6) | 0.9217 (6) | 1.35 (1) | 19.8 (8) | 0.002 (7) |
| B1 | O2 | 1.3762 (2) | [2] | 0.4519 (6) | 0.9251 (6) | 1.33 (2) | 17.5 (9) | 0.03 (2) |
| C4 | H4 | 1.066 (8) | 0.701 (8) | 0.366 (6) | 1.78 (2) | −16.4 (5) | 0.047 (6) | |
| C5 | H5 | 1.059 (7) | 0.717 (7) | 0.342 (6) | 1.80 (2) | −17.7 (4) | 0.065 (5) | |
| C3 | H3 | 1.060 (9) | 0.726 (7) | 0.334 (5) | 1.80 (2) | −16.7 (4) | 0.056 (6) | |
| C6 | H6 | 1.064 (7) | 0.719 (9) | 0.345 (5) | 1.81 (2) | −17.2 (5) | 0.056 (6) | |
| C2 | H2 | 1.063 (9) | 0.726 (8) | 0.337 (6) | 1.80 (2) | −15.5 (3) | 0.053 (6) | |
| C7 | H71 | 1.056 (6) | 0.676 (6) | 0.380 (5) | 1.745 (8) | −13.5 (3) | 0.031 (5) | |
| C7 | H72 | 1.063 (6) | 0.687 (6) | 0.376 (6) | 1.74 (2) | −14.3 (4) | 0.049 (4) | |
| C8 | H81 | 1.063 (7) | 0.689 (5) | 0.374 (6) | 1.72 (2) | −14.6 (4) | 0.048 (9) | |
| C8 | H82 | 1.046 (8) | 0.679 (8) | 0.367 (6) | 1.758 (8) | −14.9 (4) | 0.03 (2) | |
| C9 | H91 | 1.037 (8) | 0.65 (1) | 0.383 (8) | 1.691 (9) | −14.0 (3) | 0.09 (2) | |
| C9 | H92 | 1.050 (7) | 0.674 (8) | 0.376 (6) | 1.65 (2) | −11.8 (4) | 0.024 (8) | |
| C10 | H10 | 1.055 (7) | 0.682 (7) | 0.373 (5) | 1.75 (1) | −16.8 (3) | 0.084 (7) | |
| C11 | H11 | 1.045 (7) | 0.679 (5) | 0.366 (5) | 1.748 (9) | −14.7 (4) | 0.031 (9) | |
| O1 | H1 | 0.932 (9) | 0.719 (5) | 0.214 (6) | 2.36 (4) | −31 (1) | 0.006 (2) | |
| O2 | H2 | 0.936 (8) | 0.724 (4) | 0.211 (5) | 2.39 (3) | −31 (1) | 0.022 (2) | |