Information card for entry 7017877

Structure parameters

• Common name: trans-[Fe(II)(NCS)2(DDB)2]
• Chemical name: trans-[Fe(II)(NCS)2(DDB)2]
• Formula: C84 H72 Fe N18 S2
• Calculated formula: C84 H72 Fe N18 S2
• SMILES: c1cc2[n]([Fe]3([n]4c(cccc4)N2c2nc(nc(n2)N(Cc2ccccc2)Cc2ccccc2)N(Cc2ccccc2)Cc2ccccc2)(N=C=S)(N=C=S)[n]2ccccc2N(c2cccc[n]32)c2nc(nc(n2)N(Cc2ccccc2)Cc2ccccc2)N(Cc2ccccc2)Cc2ccccc2)cc1
• 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: 10.252 ± 0.004 Å
• b: 10.404 ± 0.002 Å
• c: 20.07 ± 0.003 Å
• α: 98.439 ± 0.002°
• β: 92.244 ± 0.003°
• γ: 119.12 ± 0.01°
• Cell volume: 1834.7 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1329
• Residual factor for significantly intense reflections: 0.1186
• Weighted residual factors for significantly intense reflections: 0.3049
• Weighted residual factors for all reflections included in the refinement: 0.3111
• Goodness-of-fit parameter for all reflections included in the refinement: 1.204
• Diffraction radiation wavelength: 0.77371 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No