Crystallography Open Database

Information card for entry 4111565

Preview

Coordinates	4111565.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H60 Fe N4 Na O6
Calculated formula	C40 H60 Fe N4 Na O6
SMILES	[Fe]123n4c5C(c6n3c(C(c3n2c(C(c2n1c(C(c4cc5)(C)C)cc2)(C)C)cc3)(C)C)cc6)(C)C.[Na]1234([O](C)CC[O]1CC[O]2C)[O](C)CC[O]3CC[O]4C
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	15.5367 ± 0.0012 Å
b	21.1012 ± 0.0016 Å
c	25.2473 ± 0.0019 Å
α	90°
β	90°
γ	90°
Cell volume	8277.2 ± 1.1 Å³
Cell temperature	183 ± 2 K
Ambient diffraction temperature	183 ± 2 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0962
Residual factor for significantly intense reflections	0.0962
Weighted residual factors for significantly intense reflections	0.1867
Weighted residual factors for all reflections included in the refinement	0.1867
Goodness-of-fit parameter for all reflections included in the refinement	1.479
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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