Information card for entry 2012472

Structure parameters

• Chemical name: triferrocenylboroxine
• Formula: C30 H27 B3 Fe3 O3
• Calculated formula: C30 H27 B3 Fe3 O3
• SMILES: B1(OB(OB(O1)[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[cH]82)[c]12[cH]3[cH]4[Fe]5678913([cH]1[cH]5[cH]6[cH]7[cH]81)[cH]4[cH]29)[c]12[cH]3[cH]4[cH]5[Fe]6789134([cH]1[cH]6[cH]7[cH]9[cH]81)[cH]25
• 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: 17.643 ± 0.004 Å
• b: 14.466 ± 0.002 Å
• c: 10.481 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2675 ± 1 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• Space group number: 36
• Hermann-Mauguin space group symbol: C m c 21
• Hall space group symbol: C 2c -2
• Residual factor for all reflections: 0.0643
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.0959
• Weighted residual factors for all reflections included in the refinement: 0.108
• Goodness-of-fit parameter for all reflections included in the refinement: 1.122
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes