Information card for entry 1558119

Structure parameters

• Formula: C28 H31 N3 O6 S6
• Calculated formula: C28 H31 N3 O6 S6
• SMILES: S1c2c(SC1=C1SC(=C(S1)SC)SC)cc(N/C=C(\C(=O)C)C(=O)OCC)c(N/C=C(\C(=O)C)C(=O)OCC)c2.N#CC
• Title of publication: Enhanced dielectricity coupled to spin-crossover in a one-dimensional polymer iron(ii) incorporating tetrathiafulvalene.
• Authors of publication: Qiu, Ya-Ru; Cui, Long; Cai, Pei-Yu; Yu, Fei; Kurmoo, Mohamedally; Leong, Chanel F.; D'Alessandro, Deanna M; Zuo, Jing-Lin
• Journal of publication: Chemical science
• Year of publication: 2020
• Journal volume: 11
• Journal issue: 24
• Pages of publication: 6229 - 6235
• a: 4.795 ± 0.0015 Å
• b: 25.807 ± 0.008 Å
• c: 26.902 ± 0.008 Å
• α: 90°
• β: 91.827 ± 0.006°
• γ: 90°
• Cell volume: 3327.3 ± 1.8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.1152
• Residual factor for significantly intense reflections: 0.0621
• Weighted residual factors for significantly intense reflections: 0.1391
• Weighted residual factors for all reflections included in the refinement: 0.1608
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No