Information card for entry 2012473

Structure parameters

• Chemical name: triferrocenylborazine
• Formula: C30 H30 B3 Fe3 N3
• Calculated formula: C30 H30 B3 Fe3 N3
• SMILES: B1(NB(NB(N1)[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[Fe]4567892([cH]1[cH]4[cH]39)[cH]1[cH]5[cH]6[cH]7[cH]81)[c]12[cH]3[Fe]4567892([cH]1[cH]4[cH]37)[cH]1[cH]5[cH]6[cH]9[cH]81
• 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: 17.895 ± 0.003 Å
• b: 14.792 ± 0.003 Å
• c: 10.4806 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2774.2 ± 0.9 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: 0.1097
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for significantly intense reflections: 0.0919
• Weighted residual factors for all reflections included in the refinement: 0.1113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes