Information card for entry 4519265

Structure parameters

• Formula: C42 H34 Cl4 N2 O10 S4
• Calculated formula: C42 H34 Cl4 N2 O10 S4
• SMILES: S1C(SC(=C1c1ccc(C(=O)O)cc1)c1ccc(cc1)C(=O)O)=C1SC(=C(S1)c1ccc(cc1)C(=O)O)c1ccc(cc1)C(=O)O.ClCCl.ClCCl.O=CN(C)C.N(C=O)(C)C
• Title of publication: An Electrically Conductive Tetrathiafulvalene-Based Hydrogen-Bonded Organic Framework
• Authors of publication: Kirlikovali, Kent O.; Goswami, Subhadip; Mian, Mohammad Rasel; Krzyaniak, Matthew D.; Wasielewski, Michael R.; Hupp, Joseph T.; Li, Peng; Farha, Omar K.
• Journal of publication: ACS Materials Letters
• Year of publication: 2021
• Journal volume: 4
• Journal issue: 1
• Pages of publication: 128 - 135
• a: 10.1487 ± 0.0004 Å
• b: 16.004 ± 0.0006 Å
• c: 16.6748 ± 0.0007 Å
• α: 78.442 ± 0.003°
• β: 87.882 ± 0.003°
• γ: 72.798 ± 0.004°
• Cell volume: 2533.99 ± 0.18 ų
• Cell temperature: 200.15 K
• Ambient diffraction temperature: 200.15 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: 0.1828
• Residual factor for significantly intense reflections: 0.1721
• Weighted residual factors for significantly intense reflections: 0.4645
• Weighted residual factors for all reflections included in the refinement: 0.4711
• Goodness-of-fit parameter for all reflections included in the refinement: 2.168
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No