Information card for entry 7024234

Structure parameters

• Common name: 2b
• Formula: C103 H95 B2 Fe2 N8 O7 S2
• Calculated formula: C103 H95 B2 Fe2 N8 O7 S2
• SMILES: [Fe]123([N](CC[N]1=Cc1c(O3)cccc1)=Cc1ccccc1O2)([n]1ccc(Sc2ccncc2)cc1)[OH]C.OC.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: 10.0871 ± 0.0002 Å
• b: 17.0283 ± 0.0003 Å
• c: 27.1416 ± 0.0007 Å
• α: 102.704 ± 0.001°
• β: 90.976 ± 0.001°
• γ: 105.748 ± 0.001°
• Cell volume: 4362.54 ± 0.16 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0956
• Residual factor for significantly intense reflections: 0.0687
• Weighted residual factors for significantly intense reflections: 0.1265
• Weighted residual factors for all reflections included in the refinement: 0.1407
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No