Information card for entry 1549844

Structure parameters

• Formula: C69 H55 Br2 Co N9 O7 S2
• Calculated formula: C69 H55 Br2 Co N9 O7 S2
• SMILES: Brc1ccc(cc1)c1cc2[n]3[Co]45([n]6c2cccc6)([n]2ccccc2c3c1)[n]1c(c2[n]4c(c3[n]5cccc3)cc(c2)c2ccc(Br)cc2)cccc1.S(=O)(=O)([O-])c1ccc(Nc2ccccc2)cc1.S(=O)(=O)([O-])c1ccc(Nc2ccccc2)cc1.O=CN(C)C
• Title of publication: Reversible on-off switching of both spin crossover and single-molecule magnet behaviours <i>via</i> a crystal-to-crystal transformation.
• Authors of publication: Shao, Dong; Shi, Le; Yin, Lei; Wang, Bao-Lin; Wang, Zhen-Xing; Zhang, Yi-Quan; Wang, Xin-Yi
• Journal of publication: Chemical science
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 41
• Pages of publication: 7986 - 7991
• a: 8.7198 ± 0.0004 Å
• b: 13.8688 ± 0.0007 Å
• c: 15.15 ± 0.0008 Å
• α: 112.076 ± 0.001°
• β: 90.143 ± 0.001°
• γ: 106.456 ± 0.001°
• Cell volume: 1615.99 ± 0.14 ų
• Cell temperature: 450 ± 2 K
• Ambient diffraction temperature: 450 ± 2 K
• Number of distinct elements: 7
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0577
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for significantly intense reflections: 0.141
• Weighted residual factors for all reflections included in the refinement: 0.1499
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No