Crystallography Open Database

Information card for entry 7053806

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Structure parameters

Formula	C18 H20 B2 Fe N12
Calculated formula	C18 H20 B2 Fe N12
SMILES	[Fe]1234([n]5n(ccc5)[BH](n5[n]1ccc5)n1[n]2ccc1)[n]1n(ccc1)[BH](n1[n]3ccc1)n1[n]4ccc1
Title of publication	Re-investigation of the spin crossover phenomenon in the ferrous complex [Fe(HB(pz)3)2]
Authors of publication	Salmon, Lionel; Molnár, Gábor; Cobo, Saioa; Oulié, Pascal; Etienne, Michel; Mahfoud, Tarik; Demont, Philippe; Eguchi, Akira; Watanabe, Hiroshi; Tanaka, Koichiro; Bousseksou, Azzedine
Journal of publication	New Journal of Chemistry
Year of publication	2009
Journal volume	33
Journal issue	6
Pages of publication	1283
a	9.8404 ± 0.0006 Å
b	17.621 ± 0.002 Å
c	13.3148 ± 0.0014 Å
α	90°
β	97.068 ± 0.007°
γ	90°
Cell volume	2291.2 ± 0.4 Å³
Cell temperature	420 K
Number of distinct elements	5
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	0.1676
Residual factor for significantly intense reflections	0.0501
Weighted residual factors for significantly intense reflections	0.0642
Weighted residual factors for all reflections included in the refinement	0.0866
Goodness-of-fit parameter for all reflections included in the refinement	0.999
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301851 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/05/ Each referenced PubChem compound corresponds to the full crystal structure.	7053806.cif
176453	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7053806.cif
96637	2014-01-29	cif/ Adding structures of 7053804, 7053805, 7053806 via cif-deposit CGI script.	7053806.cif