Information card for entry 7234343

Structure parameters

• Common name: [CoII(DHDT)2(NCS)2]
• Formula: C76 H120 Co N18 S2
• Calculated formula: C76 H120 Co N18 S2
• SMILES: [Co]12(N=C=S)(N=C=S)([n]3ccccc3N(c3[n]1cccc3)c1nc(nc(n1)N(CCCCCC)CCCCCC)N(CCCCCC)CCCCCC)[n]1ccccc1N(c1[n]2cccc1)c1nc(nc(n1)N(CCCCCC)CCCCCC)N(CCCCCC)CCCCCC
• 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: 8.928 ± 0.0018 Å
• b: 27.219 ± 0.005 Å
• c: 32.757 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7960 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0743
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for significantly intense reflections: 0.122
• Weighted residual factors for all reflections included in the refinement: 0.1365
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No