. 2023 Jan 28;62(6):2576–2591. doi: 10.1021/acs.inorgchem.2c03108

Table 3. Diffusion Coefficients, Hydrodynamic Radii Determined by ¹H-DOSY NMR and X-ray Diffraction, Errors between the Measured Radii, Molecular Weights Determined by ¹H DOSY NMR (MW_Det), Calculated Molecular Weights (MW_Cal), and Errors in MW between the Calculated and Observed Values for 6–9.

compound	solvent	D (×10^–10 m² s^–1)	R_H^a	R_H^b	error (%)^c	D_norm (×10^–10 m² s^–1)	MW_Det (g mol^–1)^d	MW_Cal (g mol^–1)	error (%)^a
6	d₈-THF	5.97	7.61	6.21	22	5.26	942	915/1131	3/–17
7	C₆D₆	5.08	6.70	5.79	14	5.04	1241^b	1114	11
8	C₆D₆	5.03	6.77	5.97	13	5.02	1014	1130	–10
9	C₆D₆	5.05	6.74	5.90	14	4.99	1024	1096	–6.6

As determined by DOSY.

As determined by single-crystal X-ray diffraction studies.

Error = (100 × (R_H, DOSY – R_H, X-ray)/R_H, X-ray) and (100 × (MW_det – MW_cal)/MW_cal).

MW_det corrected for molecular weight as recommended by Kreyenschmidt et al.,⁴⁷ with X_corr = 1.23.

Table 3. Diffusion Coefficients, Hydrodynamic Radii Determined by 1H-DOSY NMR and X-ray Diffraction, Errors between the Measured Radii, Molecular Weights Determined by 1H DOSY NMR (MWDet), Calculated Molecular Weights (MWCal), and Errors in MW between the Calculated and Observed Values for 6–9.