Information card for entry 7703063

Structure parameters

• Chemical name: H2O
• Formula: C56 H36 Fe N10 O2 S2
• Calculated formula: C56 H36 Fe N10 O2 S2
• Title of publication: Switchable on-off spin-crossover properties of iron(ii) compounds by trimming intermolecular hydrogen bonds.
• Authors of publication: Li, Na; Xue, Jin-Peng; Liu, Jing-Lin; Wang, Yao-Yao; Yao, Zi-Shuo; Tao, Jun
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2020
• Journal volume: 49
• Journal issue: 4
• Pages of publication: 998 - 1001
• a: 12.3848 ± 0.0011 Å
• b: 23.95 ± 0.003 Å
• c: 16.0358 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4756.5 ± 0.9 ų
• Cell temperature: 150.01 ± 0.1 K
• Ambient diffraction temperature: 150.01 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.1363
• Residual factor for significantly intense reflections: 0.0876
• Weighted residual factors for significantly intense reflections: 0.1844
• Weighted residual factors for all reflections included in the refinement: 0.2108
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No