Information card for entry 2012474

Structure parameters

• Chemical name: triferrocenylboroxine
• Formula: C30 H27 B3 Fe3 O3
• Calculated formula: C30 H27 B3 Fe3 O3
• SMILES: [Fe]([cH]12)([cH]13)([cH]21)([cH]12)([cH]23)([cH]12)([cH]13)([cH]21)([cH]12)[c]23B1OB(OB(O1)[c]12[Fe]([cH]13)([cH]21)([cH]12)([cH]23)([cH]12)([cH]13)([cH]21)([cH]12)[cH]23)[c]12[Fe]([cH]13)([cH]21)([cH]12)([cH]23)([cH]12)([cH]13)([cH]21)([cH]12)[cH]23
• Title of publication: Isomorphism and phase transition in~triferrocenylboroxine and triferrocenylborazine
• Authors of publication: Bats, Jan W.; Ma, Kuangbiao; Wagner, Matthias
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 2
• Pages of publication: m129 - m132
• a: 10.896 ± 0.003 Å
• b: 10.345 ± 0.004 Å
• c: 11.709 ± 0.005 Å
• α: 90°
• β: 100.213 ± 0.018°
• γ: 90°
• Cell volume: 1298.9 ± 0.8 ų
• Cell temperature: 154 ± 2 K
• Ambient diffraction temperature: 154 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0978
• Residual factor for significantly intense reflections: 0.0799
• Weighted residual factors for significantly intense reflections: 0.1978
• Weighted residual factors for all reflections included in the refinement: 0.2103
• Goodness-of-fit parameter for all reflections included in the refinement: 1.249
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes