Information card for entry 7001842

Structure parameters

• Common name: Triferrocenylmethanol
• Formula: C31 H28 Fe3 O
• Calculated formula: C31 H28 Fe3 O
• SMILES: [cH]12[cH]3[cH]([cH]4[cH]15)[Fe]12345678[c]9([cH]1[cH]6[cH]7[cH]89)C([c]12[cH]3[cH]4[cH]5[cH]1[Fe]12345678[cH]9[cH]1[cH]6[cH]7[cH]89)([c]12[cH]3[cH]([cH]4[cH]15)[Fe]12345678[cH]9[cH]1[cH]6[cH]7[cH]89)O
• Title of publication: Metal atom dynamics in four triferrocenylmethane derivatives and the crystal structure of Fc3COH
• Authors of publication: Cohen, Shmuel; Ma, Jingxiang; Butenschön, Holger; Herber, Rolfe H.
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 33
• Pages of publication: 6606 - 6609
• a: 11.2366 ± 0.0009 Å
• b: 18.8095 ± 0.0015 Å
• c: 12.2919 ± 0.001 Å
• α: 90°
• β: 112.845 ± 0.001°
• γ: 90°
• Cell volume: 2394.2 ± 0.3 ų
• Cell temperature: 295 ± 1 K
• Ambient diffraction temperature: 295 ± 1 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: I 1 a 1
• Hall space group symbol: I -2ya
• Residual factor for all reflections: 0.04
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.0884
• Weighted residual factors for all reflections included in the refinement: 0.0892
• Goodness-of-fit parameter for all reflections included in the refinement: 1.115
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No