Crystallography Open Database

Information card for entry 4101769

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Coordinates	4101769.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C93 H124 B2 Cl6 Fe2 N8 S2
Calculated formula	C93 H124 B2 Cl6 Fe2 N8 S2
Title of publication	Influence of the Nitrogen Donors on Nonheme Iron Models of Superoxide Reductase: High-Spin FeIII-OOR Complexes
Authors of publication	Frances Namuswe; Takahiro Hayashi; Yunbo Jiang; Gary D. Kasper; Amy A. Narducci Sarjeant; Pierre Moënne-Loccoz; David P. Goldberg
Journal of publication	Journal of the American Chemical Society
Year of publication	2010
Journal volume	132
Pages of publication	157 - 167
a	28.302 ± 0.0004 Å
b	18.3435 ± 0.0002 Å
c	18.0349 ± 0.0002 Å
α	90°
β	106.193 ± 0.001°
γ	90°
Cell volume	8991.51 ± 0.19 Å³
Cell temperature	110 K
Ambient diffraction temperature	110 K
Number of distinct elements	7
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	0.085
Residual factor for significantly intense reflections	0.061
Weighted residual factors for significantly intense reflections	0.1353
Weighted residual factors for all reflections included in the refinement	0.1449
Goodness-of-fit parameter for all reflections included in the refinement	1.047
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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