Information card for entry 7017881

Structure parameters

• Common name: trans-[Fe(II)(NCSe)2(DDCCl)].2CH3OH
• Chemical name: trans-[Fe(II)(NCSe)2(DDCCl)].2CH3OH
• Formula: C54 H68 Cl2 Fe N16 O2 Se2
• Calculated formula: C54 H68 Cl2 Fe N16 O2 Se2
• SMILES: OC.[Fe]12(N=C=[Se])(N=C=[Se])([n]3ccccc3N(c3cccc[n]13)c1nc(nc(n1)N(C1CCCCC1)C1CCCCC1)Cl)[n]1ccccc1N(c1cccc[n]21)c1nc(nc(n1)N(C1CCCCC1)C1CCCCC1)Cl.OC
• Title of publication: Polymorphism and spin crossover in mononuclear Fe(II) species containing new dipyridylamino-substituted s-triazine ligands.
• Authors of publication: Ross, Tamsyn M.; Moubaraki, Boujemaa; Neville, Suzanne M.; Batten, Stuart R.; Murray, Keith S.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 5
• Pages of publication: 1512 - 1523
• a: 8.521 ± 0.0006 Å
• b: 11.7421 ± 0.0007 Å
• c: 15.3839 ± 0.0009 Å
• α: 79.359 ± 0.002°
• β: 86.745 ± 0.002°
• γ: 72.678 ± 0.003°
• Cell volume: 1444.15 ± 0.16 ų
• Cell temperature: 123 ± 1 K
• Ambient diffraction temperature: 123 ± 1 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0357
• Residual factor for significantly intense reflections: 0.0289
• Weighted residual factors for significantly intense reflections: 0.0723
• Weighted residual factors for all reflections included in the refinement: 0.0753
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No