Information card for entry 4509923

Structure parameters

• Formula: C48 H50 Fe2 N19 O3.5 S4
• Calculated formula: C48 H46 Fe2 N19 O3.5 S4
• Title of publication: Syntheses, Structural Variation, and Characterization of a Series of Crystalline Coordination Compounds with 4-Benzene-1,2,4-triazole: Polymorph, Incomplete Spin Transition, and Single Crystal-to-Single Crystal Transformation
• Authors of publication: Wu, Xiang Xia; Wang, You You; Yang, Pan; Xu, Yao Yao; Huo, Jian Zhong; Ding, Bin; Wang, Ying; Wang, XiuGuang
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 2
• Pages of publication: 477
• a: 11.8088 ± 0.0016 Å
• b: 12.4112 ± 0.0018 Å
• c: 19.618 ± 0.003 Å
• α: 106.581 ± 0.002°
• β: 100.09 ± 0.002°
• γ: 95.371 ± 0.002°
• Cell volume: 2681.5 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2682
• Residual factor for significantly intense reflections: 0.0707
• Weighted residual factors for significantly intense reflections: 0.1739
• Weighted residual factors for all reflections included in the refinement: 0.2229
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No