Information card for entry 7024235

Structure parameters

• Common name: 2c
• Formula: C51 H46 B Fe N4 O3
• Calculated formula: C51 H46 B Fe N4 O3
• SMILES: [Fe]123([OH]C)(Oc4c(cccc4)C=[N]3CC[N]2=Cc2c(O1)cccc2)[n]1ccc(cc1)c1ccncc1.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Spin crossover in iron(III) Schiff-base 1-D chain complexes.
• Authors of publication: Ross, Tamsyn M.; Neville, Suzanne M.; Innes, David S.; Turner, David R.; Moubaraki, Boujemaa; Murray, Keith S.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 1
• Pages of publication: 149 - 159
• a: 13.2122 ± 0.0007 Å
• b: 25.5531 ± 0.0013 Å
• c: 25.6679 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8665.8 ± 0.8 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0912
• Residual factor for significantly intense reflections: 0.0725
• Weighted residual factors for significantly intense reflections: 0.1395
• Weighted residual factors for all reflections included in the refinement: 0.1475
• Goodness-of-fit parameter for all reflections included in the refinement: 1.198
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No