Information card for entry 7024233

Structure parameters

• Formula: C54 H52 B Fe N4 O3
• Calculated formula: C54 H52 B Fe N4 O3
• SMILES: [Fe]123(Oc4ccccc4C=[N]3CC[N]2=Cc2ccccc2O1)([n]1ccc(cc1)CCCc1ccncc1)[OH]C.c1c(cccc1)[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: 17.7548 ± 0.0007 Å
• b: 10.4792 ± 0.0004 Å
• c: 24.2709 ± 0.001 Å
• α: 90°
• β: 96.047 ± 0.001°
• γ: 90°
• Cell volume: 4490.6 ± 0.3 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0688
• Residual factor for significantly intense reflections: 0.0597
• Weighted residual factors for significantly intense reflections: 0.1023
• Weighted residual factors for all reflections included in the refinement: 0.1059
• Goodness-of-fit parameter for all reflections included in the refinement: 1.224
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No