Information card for entry 1549846

Structure parameters

• Formula: C69 H59 Br2 Co N9 O9 S2
• Calculated formula: C69 H59 Br2 Co N9 O9 S2
• SMILES: [Co]1234([n]5c(cc(cc5c5cccc[n]35)c3ccc(Br)cc3)c3[n]4cccc3)[n]3c(c4[n]1cccc4)cc(c1ccc(Br)cc1)cc3c1[n]2cccc1.S(=O)(=O)([O-])c1ccc(Nc2ccccc2)cc1.N(C=O)(C)C.S(=O)(=O)([O-])c1ccc(Nc2ccccc2)cc1.O.O
• 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: 8.8606 ± 0.0007 Å
• b: 13.9125 ± 0.001 Å
• c: 14.9455 ± 0.0011 Å
• α: 65.422 ± 0.002°
• β: 87.897 ± 0.002°
• γ: 71.56 ± 0.002°
• Cell volume: 1579.8 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0523
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.1108
• Weighted residual factors for all reflections included in the refinement: 0.115
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No