Information card for entry 4336054

Structure parameters

• Formula: C14 H27 Fe N7 S4
• Calculated formula: C14 H27 Fe N7 S4
• SMILES: [Fe](N=C=S)(N=C=S)(N=C=S)N=C=S.[N+](C)(C)(C)C.[N+](C)(C)(C)C.N#CC
• Title of publication: First Row Transition Metal(II) Thiocyanate Complexes, and Formation of 1-, 2-, and 3-Dimensional Extended Network Structures of M(NCS)2(Solvent)2 (M = Cr, Mn, Co) Composition
• Authors of publication: Endrit Shurdha; Curtis E. Moore; Arnold L. Rheingold; Saul H. Lapidus; Peter W. Stephens; Atta M. Arif; Joel S. Miller
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 10583 - 10594
• a: 10.8727 ± 0.0002 Å
• b: 10.962 ± 0.0001 Å
• c: 12.5335 ± 0.0002 Å
• α: 111.099 ± 0.0009°
• β: 112.998 ± 0.0008°
• γ: 97.0445 ± 0.001°
• Cell volume: 1221.13 ± 0.04 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0405
• Residual factor for significantly intense reflections: 0.0302
• Weighted residual factors for significantly intense reflections: 0.0698
• Weighted residual factors for all reflections included in the refinement: 0.0744
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No