Information card for entry 7024232

Structure parameters

• Common name: 1e
• Formula: C54 H48 B Fe N6 O2
• Calculated formula: C54 H48 B Fe N6 O2
• 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: 11.9331 ± 0.0003 Å
• b: 14.1303 ± 0.0003 Å
• c: 14.6055 ± 0.0004 Å
• α: 106.676 ± 0.001°
• β: 94.148 ± 0.001°
• γ: 106.639 ± 0.001°
• Cell volume: 2228.14 ± 0.1 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0971
• Residual factor for significantly intense reflections: 0.0546
• Weighted residual factors for significantly intense reflections: 0.1139
• Weighted residual factors for all reflections included in the refinement: 0.1314
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No