Crystallography Open Database

Information card for entry 4103785

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Coordinates	4103785.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H20 F8 Fe N5 O
Calculated formula	C44 H20 F8 Fe N5 O
Title of publication	Heme-Copper Assembly Mediated Reductive Coupling of Nitrogen Monoxide (.NO)
Authors of publication	Jun Wang; Mark P. Schopfer; Amy A. N. Sarjeant; Kenneth D. Karlin
Journal of publication	Journal of the American Chemical Society
Year of publication	2009
Journal volume	131
Pages of publication	450 - 451
a	12.0504 ± 0.0005 Å
b	12.6148 ± 0.0004 Å
c	12.2383 ± 0.0005 Å
α	90°
β	110.912 ± 0.005°
γ	90°
Cell volume	1737.84 ± 0.13 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0811
Residual factor for significantly intense reflections	0.0542
Weighted residual factors for significantly intense reflections	0.1389
Weighted residual factors for all reflections included in the refinement	0.1548
Goodness-of-fit parameter for all reflections included in the refinement	1.058
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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