Crystallography Open Database

Information card for entry 7044651

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Structure parameters

Formula	C50 H48 Cl3 Fe2 N11 O15
Calculated formula	C50 H48 Cl3 Fe2 N11 O15
SMILES	[Fe]1234(Oc5c6[n]2c(C[N]1(Cc1[n]3cccc1)Cc1[n]4cccc1)ccc6ccc5)[OH][Fe]1234Oc5c6[n]2c(C[N]1(Cc1[n]3cccc1)Cc1[n]4cccc1)ccc6ccc5.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].N#CC.N#CC.N#CC
Title of publication	Cobalt, nickel, and iron complexes of 8-hydroxyquinoline-di(2-picolyl)amine for light-driven hydrogen evolution
Authors of publication	Carmos dos Santos, Nadia Alessandra; Natali, Mirco; Badetti, Elena; Wurst, Klaus; Licini, Giulia; ZONTA, CRISTIANO
Journal of publication	Dalton Transactions
Year of publication	2017
a	12.5578 ± 0.0004 Å
b	12.6591 ± 0.0005 Å
c	18.4393 ± 0.0006 Å
α	86.2019 ± 0.0014°
β	83.5197 ± 0.0014°
γ	68.4545 ± 0.0013°
Cell volume	2708.09 ± 0.17 Å³
Cell temperature	183 ± 2 K
Ambient diffraction temperature	183 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0513
Residual factor for significantly intense reflections	0.0393
Weighted residual factors for significantly intense reflections	0.1021
Weighted residual factors for all reflections included in the refinement	0.1082
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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
301850 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/04/ Each referenced PubChem compound corresponds to the full crystal structure.	7044651.cif
202591	2017-11-04	cif/ Adding structures of 7044650, 7044651 via cif-deposit CGI script.	7044651.cif