Information card for entry 1550945

Structure parameters

• Common name: 1,1'-Bis(4-bromophenyl)-3,3'-diphenylferrocene
• Formula: C34 H24 Br2 Fe
• Calculated formula: C34 H24 Br2 Fe
• SMILES: Brc1ccc([c]23[Fe]456789%10([cH]2[c]4([cH]5[cH]36)c2ccccc2)[c]2([cH]%10[cH]9[c]8([cH]72)c2ccccc2)c2ccc(Br)cc2)cc1
• Title of publication: 1,1'-Bis(4-bromophenyl)-3,3'-diphenylferrocene
• Authors of publication: Peloquin, Andrew J.; Smith, Madelyn B.; Balaich, Gary J.; Iacono, Scott T.
• Journal of publication: IUCrData
• Year of publication: 2019
• Journal volume: 4
• Journal issue: 4
• Pages of publication: x190487
• a: 24.2914 ± 0.0017 Å
• b: 14.3317 ± 0.001 Å
• c: 7.5014 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2611.5 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0637
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.0954
• Weighted residual factors for all reflections included in the refinement: 0.1033
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes