Crystallography Open Database

Information card for entry 4103892

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Coordinates	4103892.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[Fe(TpCF3PP)(NO)(1-MeIm)]
Formula	C52 H30 F12 Fe N7 O
Calculated formula	C52 H30 F11.994 Fe N7 O
Title of publication	Mapping NO Movements in Crystalline [Fe(Porph)(NO)(1-MeIm)]
Authors of publication	Nathan J. Silvernail; Alexander Barabanschikov; J. Timothy Sage; Bruce C. Noll; W. Robert Scheidt
Journal of publication	Journal of the American Chemical Society
Year of publication	2009
Journal volume	131
Pages of publication	2131 - 2140
a	11.7779 ± 0.0002 Å
b	12.2958 ± 0.0003 Å
c	15.5196 ± 0.0003 Å
α	94.926 ± 0.001°
β	102.285 ± 0.001°
γ	92.765 ± 0.001°
Cell volume	2182.84 ± 0.08 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0557
Residual factor for significantly intense reflections	0.0366
Weighted residual factors for significantly intense reflections	0.0799
Weighted residual factors for all reflections included in the refinement	0.0913
Goodness-of-fit parameter for all reflections included in the refinement	1.068
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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