Information card for entry 7017876

Structure parameters

• Common name: trans-[Fe(II)(NCS)2(DBB)2]
• Chemical name: trans-[Fe(II)(NCS)2(DBB)2]
• Formula: C84 H72 Fe N18 S2
• Calculated formula: C84 H72 Fe N18 S2
• SMILES: C(=N[Fe]12(N=C=S)([n]3ccccc3N(c3nc(nc(n3)N(Cc3ccccc3)Cc3ccccc3)N(Cc3ccccc3)Cc3ccccc3)c3cccc[n]13)[n]1ccccc1N(c1cccc[n]21)c1nc(nc(n1)N(Cc1ccccc1)Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1)=S
• 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: 11.643 ± 0.001 Å
• b: 23.395 ± 0.0009 Å
• c: 13.882 ± 0.0007 Å
• α: 90°
• β: 98.52 ± 0.003°
• γ: 90°
• Cell volume: 3739.6 ± 0.4 ų
• Cell temperature: 220 ± 2 K
• Ambient diffraction temperature: 220 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.056
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.1086
• Weighted residual factors for all reflections included in the refinement: 0.1153
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.77487 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No