Crystallography Open Database

Information card for entry 4343193

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Structure parameters

Formula	C60 H65 B Fe N6 O5
Calculated formula	C60 H65 B Fe N6 O5
Title of publication	Synthesis, Characterization, and Photophysical Studies of an Iron(III) Catecholate-Nitronylnitroxide Spin-Crossover Complex.
Authors of publication	Tichnell, Christopher R.; Shultz, David A.; Popescu, Codrina V.; Sokirniy, Ivan; Boyle, Paul D.
Journal of publication	Inorganic chemistry
Year of publication	2015
Journal volume	54
Journal issue	9
Pages of publication	4466 - 4474
a	19.349 ± 0.005 Å
b	10.589 ± 0.003 Å
c	25.438 ± 0.006 Å
α	90°
β	98.201 ± 0.01°
γ	90°
Cell volume	5159 ± 2 Å³
Cell temperature	110 K
Ambient diffraction temperature	110 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	0.1072
Residual factor for significantly intense reflections	0.0676
Weighted residual factors for significantly intense reflections	0.1711
Weighted residual factors for all reflections included in the refinement	0.1954
Goodness-of-fit parameter for all reflections included in the refinement	1.069
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301840 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/34/ Each referenced PubChem compound corresponds to the full crystal structure.	4343193.cif
176428	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	4343193.cif
137938	2015-06-04	cif/ Adding structures of 4343193 via cif-deposit CGI script.	4343193.cif