Crystallography Open Database

Information card for entry 4103893

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Structure parameters

Common name	[Fe(TpCF3PP)(NO)(1-MeIm)]
Formula	C52 H30 F12 Fe N7 O
Calculated formula	C52 H30 F12 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	12.0195 ± 0.0002 Å
b	12.5326 ± 0.0002 Å
c	15.5689 ± 0.0003 Å
α	95.222 ± 0.001°
β	101.446 ± 0.001°
γ	94.253 ± 0.001°
Cell volume	2278.81 ± 0.07 Å³
Cell temperature	290 ± 2 K
Ambient diffraction temperature	290 ± 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	0.0589
Residual factor for significantly intense reflections	0.0484
Weighted residual factors for significantly intense reflections	0.1378
Weighted residual factors for all reflections included in the refinement	0.1501
Goodness-of-fit parameter for all reflections included in the refinement	1.052
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301832 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure.	4103893.cif
178784	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/38.	4103893.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4103893.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4103893.cif
28370	2011-10-26	../uploads/cif-deposit/cod/cif Adding structures of 4103893 via cif-deposit CGI script.	4103893.cif