Information card for entry 4512862

Structure parameters

• Formula: C39 H35 Ba N O12 S4
• Calculated formula: C34 H22 Ba O10 S4
• SMILES: c1(ccc(cc1)C1=C(SC(S1)=C1SC(=C(c2ccc(cc2)C(=O)[O-])S1)c1ccc(cc1)C(=O)O)c1ccc(cc1)C(=O)O)C(=O)[O-].O.O.[Ba+2]
• Title of publication: Crystal Structures, Gas Adsorption, and Electrochemical Properties of Electroactive Coordination Polymers Based on the Tetrathiafulvalene-Tetrabenzoate Ligand
• Authors of publication: Chen, Bin; Lv, Zhong-Peng; Leong, Chanel F.; Zhao, Yue; D’Alessandro, Deanna M.; Zuo, Jing-Lin
• Journal of publication: Crystal Growth & Design
• Year of publication: 2015
• Journal volume: 15
• Journal issue: 4
• Pages of publication: 1861
• a: 10.4489 ± 0.0009 Å
• b: 21.5552 ± 0.0019 Å
• c: 38.344 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8636.1 ± 1.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 72
• Hermann-Mauguin space group symbol: I b a m
• Hall space group symbol: -I 2 2c
• Residual factor for all reflections: 0.1043
• Residual factor for significantly intense reflections: 0.0952
• Weighted residual factors for significantly intense reflections: 0.2258
• Weighted residual factors for all reflections included in the refinement: 0.2297
• Goodness-of-fit parameter for all reflections included in the refinement: 1.191
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No