Information card for entry 7234341

Structure parameters

• Common name: [FeII(DPDT)2(NCSe)2]
• Formula: C52 H72 Fe N18 Se2
• Calculated formula: C52 H72 Fe N18 Se2
• 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: 21.4596 ± 0.0012 Å
• b: 14.8312 ± 0.0007 Å
• c: 17.8149 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5670 ± 0.6 ų
• Cell temperature: 185 ± 2 K
• Ambient diffraction temperature: 185 ± 2 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.131
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.0998
• Weighted residual factors for all reflections included in the refinement: 0.1344
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No