Information card for entry 4077547

Structure parameters

• Formula: C34 H30 Br2 Fe O6 Re2 S2
• Calculated formula: C34 H30 Br2 Fe O6 Re2 S2
• SMILES: [S]1([c]23[cH]4[cH]5[cH]6[cH]2[Fe]27893456[cH]3[c]9([S](c4c(cc(cc4C)C)C)[Re]4([Br][Re]1(C#[O])([Br]4)(C#[O])C#[O])(C#[O])(C#[O])C#[O])[cH]8[cH]7[cH]23)c1c(cc(cc1C)C)C
• Title of publication: Hang-gliding with Ferrocenes: Unusual Coordination Chemistry of 1,1‘-Bis(mesitylthio)ferrocene
• Authors of publication: Gibson, Vernon C.; Long, Nicholas J.; White, Andrew J. P.; Williams, Charlotte K.; Williams, David J.
• Journal of publication: Organometallics
• Year of publication: 2000
• Journal volume: 19
• Journal issue: 21
• Pages of publication: 4425
• a: 15.518 ± 0.002 Å
• b: 23.182 ± 0.004 Å
• c: 10.2274 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3679.2 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.1096
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for all reflections: 0.1375
• Weighted residual factors for significantly intense reflections: 0.0717
• Goodness-of-fit parameter for all reflections: 1.012
• Goodness-of-fit parameter for significantly intense reflections: 1.116
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No