Information card for entry 7234336

Structure parameters

• Common name: FeII(DMIP)2(NCS)2]
• Formula: C40 H44 Cl2 Fe N16 S2
• Calculated formula: C40 H44 Cl2 Fe N16 S2
• Title of publication: 2,2'-Dipyridylamino-based ligands with substituted alkyl chain groups and their mononuclear-M(ii) spin crossover complexes
• Authors of publication: Hayley S. Scott; Boujemaa Moubaraki; Nicolas Paradis; Guillaume Chastanet; Jean-Francois Letard; Stuart R. Batten; Keith S. Murray
• Journal of publication: Journal of Materials Chemistry C
• Year of publication: 2015
• Journal volume: 3
• Pages of publication: 7845 - 7857
• a: 11.53 ± 0.002 Å
• b: 15.84 ± 0.003 Å
• c: 12.19 ± 0.002 Å
• α: 90°
• β: 103.79 ± 0.03°
• γ: 90°
• Cell volume: 2162.2 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0919
• Residual factor for significantly intense reflections: 0.0825
• Weighted residual factors for significantly intense reflections: 0.1984
• Weighted residual factors for all reflections included in the refinement: 0.2052
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No