Information card for entry 4512066

Structure parameters

• Formula: C40 H42 Fe N6 O3 S2
• Calculated formula: C34 H24 Fe N6 S2
• Title of publication: Solvent-Mediated Isomerization of FeIIComplexes from a 3D 65·8 Framework to a 2D 44Rhombus-Grid Network
• Authors of publication: Wu, Xue-Ru; Yang, Xü; Wei, Rong-Jia; Li, Jia; Zheng, Lan-Sun; Tao, Jun
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 10
• Pages of publication: 4891
• a: 22.0389 ± 0.0009 Å
• b: 13.5835 ± 0.0005 Å
• c: 15.0343 ± 0.0005 Å
• α: 90°
• β: 115.944 ± 0.004°
• γ: 90°
• Cell volume: 4047.2 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1162
• Residual factor for significantly intense reflections: 0.1072
• Weighted residual factors for significantly intense reflections: 0.3301
• Weighted residual factors for all reflections included in the refinement: 0.3382
• Goodness-of-fit parameter for all reflections included in the refinement: 2.675
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No