Information card for entry 1558117

Structure parameters

• Formula: C73 H70 Cl2 Fe2 N8 O12 S12
• Calculated formula: C73 H70 Cl2 Fe2 N8 O12 S12
• 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: 11.3618 ± 0.0009 Å
• b: 12.1577 ± 0.001 Å
• c: 18.2103 ± 0.0014 Å
• α: 98.637 ± 0.003°
• β: 99.864 ± 0.003°
• γ: 113.651 ± 0.003°
• Cell volume: 2202.3 ± 0.3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123.01 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1106
• Residual factor for significantly intense reflections: 0.0654
• Weighted residual factors for significantly intense reflections: 0.169
• Weighted residual factors for all reflections included in the refinement: 0.1932
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No