Information card for entry 2007056

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 ų
• 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 Fobs: No