Crystallography Open Database

Information card for entry 1559176

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Structure parameters

Formula	C68 H55 B2 F8 N11 Rh2
Calculated formula	C68 H55 B2 F8 N11 Rh2
SMILES	[Rh]1234([Rh]([n]5[n]1c1ccccc1c1c5cccc1)(n1n2c2ccccc2c2c1cccc2)([N](=C(N3c1ccccc1)c1ccccc1)c1ccccc1)(N(C(=[N]4c1ccccc1)c1ccccc1)c1ccccc1)[N]#CC)[N]#CC.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].N#CC
Title of publication	Panchromatic dirhodium photocatalysts for dihydrogen generation with red light
Authors of publication	Huang, Jie; Gallucci, Judith C.; Turro, Claudia
Journal of publication	Chemical Science
Year of publication	2020
Journal volume	11
Journal issue	36
Pages of publication	9775 - 9783
a	14.2611 ± 0.0007 Å
b	37.3119 ± 0.0018 Å
c	14.5988 ± 0.0007 Å
α	90°
β	115.426 ± 0.001°
γ	90°
Cell volume	7015.7 ± 0.6 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0628
Residual factor for significantly intense reflections	0.0564
Weighted residual factors for significantly intense reflections	0.1113
Weighted residual factors for all reflections included in the refinement	0.1135
Goodness-of-fit parameter for all reflections included in the refinement	1.283
Diffraction radiation probe	x-ray
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
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1559176.cif
256693	2020-09-24	cif/ Adding structures of 1559176 via cif-deposit CGI script.	1559176.cif