Information card for entry 4346629

Structure parameters

• Formula: C15 H30 Fe N3 S6
• Calculated formula: C15 H30 Fe N3 S6
• Title of publication: Abrupt versus Gradual Spin-Crossover in Fe(II)(phen)2(NCS)2 and Fe(III)(dedtc)3 Compared by X-ray Absorption and Emission Spectroscopy and Quantum-Chemical Calculations.
• Authors of publication: Mebs, Stefan; Braun, Beatrice; Kositzki, Ramona; Limberg, Christian; Haumann, Michael
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 24
• Pages of publication: 11606 - 11624
• a: 14.1067 ± 0.0012 Å
• b: 10.2465 ± 0.0009 Å
• c: 17.0042 ± 0.0015 Å
• α: 90°
• β: 111.113 ± 0.003°
• γ: 90°
• Cell volume: 2292.9 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.0337
• Residual factor for significantly intense reflections: 0.0297
• Weighted residual factors for significantly intense reflections: 0.0751
• Weighted residual factors for all reflections included in the refinement: 0.0782
• Goodness-of-fit parameter for all reflections included in the refinement: 1.12
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No