Information card for entry 7017880

Structure parameters

• Common name: cis-[Fe(II)(NCS)2(DDB)2]
• Chemical name: cis-[Fe(II)(NCS)2(DDB)2]
• Formula: C60 H88 Fe N18 S2
• Calculated formula: C60 H88 Fe N18 S2
• 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: 13.614 ± 0.002 Å
• b: 14.244 ± 0.002 Å
• c: 17.453 ± 0.002 Å
• α: 106.404 ± 0.002°
• β: 92.34 ± 0.01°
• γ: 95.281 ± 0.009°
• Cell volume: 3225 ± 0.8 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: 0.0658
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for significantly intense reflections: 0.1368
• Weighted residual factors for all reflections included in the refinement: 0.1454
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.77371 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No