Crystallography Open Database

Information card for entry 4111563

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Coordinates	4111563.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H58 Fe N6 Na2 O4
Calculated formula	C46 H58 Fe N6 Na2 O4
SMILES	c12C(c3ccc4C(c5ccc6C(c7ccc8C(c(cc1)n2[Fe](n34)(n56)n78)(C)C)(C)C)(C)C)(C)C.C1CCCO1.C1CCCO1.O=n1ccccc1.O=n1ccccc1.[Na+].[Na+]
Title of publication	Multielectron Redox Chemistry of Iron Porphyrinogens
Authors of publication	Julien Bachmann; Daniel G. Nocera
Journal of publication	Journal of the American Chemical Society
Year of publication	2005
Journal volume	127
Pages of publication	4730 - 4743
a	20.4824 ± 0.0013 Å
b	11.6675 ± 0.0007 Å
c	19.2151 ± 0.0012 Å
α	90°
β	102.472 ± 0.001°
γ	90°
Cell volume	4483.6 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0419
Residual factor for significantly intense reflections	0.0345
Weighted residual factors for significantly intense reflections	0.084
Weighted residual factors for all reflections included in the refinement	0.0876
Goodness-of-fit parameter for all reflections included in the refinement	1.064
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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