Information card for entry 4324301

Structure parameters

• Formula: C36 H32 Cl4 Fe N10 O4 S2
• Calculated formula: C36 H32 Cl4 Fe N10 O4 S2
• Title of publication: Temperature-Dependent in Situ Ligand Cyclization via C=C Coupling and Formation of a Spin-Crossover Iron(II) Coordination Polymer
• Authors of publication: Feng-Lei Yang; Jun Tao; Rong-Bin Huang; Lan-Sun Zheng
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 911 - 917
• a: 11.4533 ± 0.0008 Å
• b: 20.5026 ± 0.0015 Å
• c: 9.3339 ± 0.0006 Å
• α: 90°
• β: 93.353 ± 0.006°
• γ: 90°
• Cell volume: 2188.1 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1227
• Residual factor for significantly intense reflections: 0.0658
• Weighted residual factors for significantly intense reflections: 0.1785
• Weighted residual factors for all reflections included in the refinement: 0.2038
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No