Crystallography Open Database

Information card for entry 4331136

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Structure parameters

Formula	C37 H38.5 B2 F4 Fe N9.5
Calculated formula	C37 H38.5 B2 F4 Fe N9.5
Title of publication	Structural and Spectroscopic Trends in a Series of Half-Sandwich Scorpionate Complexes
Authors of publication	Shengwen Liang; Haoshuang Wang; Tapash Deb; Jeffrey L. Petersen; Gordon T. Yee; Michael P. Jensen
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	12707 - 12719
a	11.5754 ± 0.0009 Å
b	12.2814 ± 0.0009 Å
c	15.4083 ± 0.0012 Å
α	67.126 ± 0.001°
β	77.677 ± 0.001°
γ	76.193 ± 0.001°
Cell volume	1942 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0665
Residual factor for significantly intense reflections	0.0496
Weighted residual factors for significantly intense reflections	0.1352
Weighted residual factors for all reflections included in the refinement	0.1484
Goodness-of-fit parameter for all reflections included in the refinement	1.02
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
301839 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/33/ Each referenced PubChem compound corresponds to the full crystal structure.	4331136.cif
176467	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4331136.cif
80599	2013-04-08	cif/ Adding structures of 4331136 via cif-deposit CGI script.	4331136.cif