Crystallography Open Database

Information card for entry 2243263

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Structure parameters

Chemical name	Bis(4-benzoylpyridine-κ<i>N</i>)bis(isothiocyanato-κ<i>N</i>)bis(methanol-κ<i>N</i>)iron(II)
Formula	C28 H26 Fe N4 O4 S2
Calculated formula	C28 H26 Fe N4 O4 S2
SMILES	[OH](C)[Fe]([n]1ccc(cc1)C(=O)c1ccccc1)(N=C=S)(N=C=S)([OH]C)[n]1ccc(cc1)C(=O)c1ccccc1
Title of publication	Crystal structure, synthesis and thermal properties of bis(4-benzoylpyridine-κ<i>N</i>)bis(isothiocyanato-κ<i>N</i>)bis(methanol-κ<i>N</i>)iron(II)
Authors of publication	Wellm, Carsten; Näther, Christian
Journal of publication	Acta Crystallographica Section E
Year of publication	2020
Journal volume	76
Journal issue	2
Pages of publication	276 - 280
a	12.1111 ± 0.0008 Å
b	7.2385 ± 0.0003 Å
c	16.1716 ± 0.0012 Å
α	90°
β	94.73 ± 0.008°
γ	90°
Cell volume	1412.87 ± 0.15 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 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	0.0421
Residual factor for significantly intense reflections	0.0372
Weighted residual factors for significantly intense reflections	0.1011
Weighted residual factors for all reflections included in the refinement	0.1043
Goodness-of-fit parameter for all reflections included in the refinement	1.031
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
247438 (current)	2020-02-01	cif/ hkl/ Adding structures of 2243263 via cif-deposit CGI script.	2243263.cif 2243263.hkl