Information card for entry 7059401

Structure parameters

• Formula: C44.66 H48.45 Br2 N10 Ni O4.56
• Calculated formula: C44.659 H48.447 Br2 N10 Ni O4.5645
• Title of publication: Spin-crossover in iron(ii) coordination compounds with 2,6-bis(benzimidazol-2-yl)pyridine
• Authors of publication: Ivanova, A. D.; Korotaev, E. V.; Komarov, V. Yu.; Sheludyakova, L. A.; Varnek, V. A.; Lavrenova, L. G.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2020
• Journal volume: 44
• Journal issue: 15
• Pages of publication: 5834 - 5840
• a: 20.2852 ± 0.0007 Å
• b: 24.0027 ± 0.0008 Å
• c: 19.1159 ± 0.0006 Å
• α: 90°
• β: 91.595 ± 0.001°
• γ: 90°
• Cell volume: 9303.9 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.1087
• Residual factor for significantly intense reflections: 0.0567
• Weighted residual factors for significantly intense reflections: 0.1373
• Weighted residual factors for all reflections included in the refinement: 0.1612
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No