Crystallography Open Database

Information card for entry 2007056

2007055 << 2007056 >> 2007057

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Coordinates	2007056.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	Bis(tetra-n-butylammonium) hexakis((μ~3~-sulfido)-nitroso-iron)
Formula	C32 H72 Fe6 N8 O6 S6
Calculated formula	C32 H72 Fe6 N8 O6 S6
SMILES	N(=O)[Fe]1234[S]5[Fe]673(N=O)[S]2[Fe]237(N=O)[S]7[Fe]83(N=O)([S]62)[S]2[Fe]345([S]1[Fe]7823N=O)N=O.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC
Title of publication	Bis(tetra-<i>n</i>-butylammonium) Hexa-μ~3~-sulfido-hexakis(nitrosoiron)
Authors of publication	Geiser, Urs; Williams, Jack M.
Journal of publication	Acta Crystallographica Section C
Year of publication	1998
Journal volume	54
Journal issue	3
Pages of publication	292 - 293
a	12.6451 ± 0.0006 Å
b	11.5793 ± 0.0006 Å
c	17.7855 ± 0.0009 Å
α	90°
β	99.444 ± 0.001°
γ	90°
Cell volume	2568.9 ± 0.2 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 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	0.055
Residual factor for significantly intense reflections	0.041
Weighted residual factors for all reflections	0.114
Weighted residual factors for significantly intense reflections	0.104
Goodness-of-fit parameter for all reflections	1.019
Goodness-of-fit parameter for significantly intense reflections	1.017
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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