Crystallography Open Database

Information card for entry 4514642

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Structure parameters

Formula	C40 H26 F20 N4 O5 Rh2
Calculated formula	C40 H26 F20 N4 O5 Rh2
SMILES	[Rh]123([Rh]4([O]=C(O1)C)(OC(=[O]2)C)[N](=C(C(=[N]4c1c(F)c(F)c(F)c(F)c1F)C)C)c1c(F)c(F)c(F)c(F)c1F)[N](=C(C(=[N]3c1c(F)c(F)c(F)c(F)c1F)C)C)c1c(F)c(F)c(F)c(F)c1F.O1CCCC1
Title of publication	Mechanistic Studies of Single-Step Styrene Production Catalyzed by Rh Complexes with Diimine Ligands: An Evaluation of the Role of Ligands and Induction Period
Authors of publication	Zhu, Weihao; Luo, Zhongwen; Chen, Junqi; Liu, Chang; Yang, Lu; Dickie, Diane A.; Liu, Naiming; Zhang, Sen; Davis, Robert J.; Gunnoe, T. Brent
Journal of publication	ACS Catalysis
Year of publication	2019
Journal volume	9
Journal issue	8
Pages of publication	7457
a	23.889 ± 0.002 Å
b	9.9822 ± 0.001 Å
c	19.624 ± 0.002 Å
α	90°
β	110.013 ± 0.003°
γ	90°
Cell volume	4397.1 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1234
Residual factor for significantly intense reflections	0.0526
Weighted residual factors for significantly intense reflections	0.1158
Weighted residual factors for all reflections included in the refinement	0.1519
Goodness-of-fit parameter for all reflections included in the refinement	1.048
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301843 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure.	4514642.cif
219825	2019-10-28	cif/ Adding structures of 4514642 via cif-deposit CGI script.	4514642.cif