Information card for entry 7706325

Structure parameters

• Formula: C38 H33 Cl2 N13 Ni O8
• Calculated formula: C38 H33 Cl2 N13 Ni O8
• Title of publication: Tuning spin-crossover transition temperatures in non-symmetrical homoleptic meridional/facial [Fe(didentate)₃]²⁺ complexes: what for and who cares about it?
• Authors of publication: Deorukhkar, Neel; Besnard, Céline; Guénée, Laure; Piguet, Claude
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2021
• Journal volume: 50
• Journal issue: 4
• Pages of publication: 1206 - 1223
• a: 9.5158 ± 0.0001 Å
• b: 22.5839 ± 0.0002 Å
• c: 19.1174 ± 0.0002 Å
• α: 90°
• β: 96.581 ± 0.001°
• γ: 90°
• Cell volume: 4081.33 ± 0.07 ų
• Cell temperature: 180 ± 0.1 K
• Ambient diffraction temperature: 180 ± 0.1 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: 0.0484
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.1301
• Weighted residual factors for all reflections included in the refinement: 0.1316
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No