Information card for entry 2108282

Structure parameters

• Formula: C18 H24 Au Fe P
• Calculated formula: C18 H24 Au Fe P
• SMILES: [Au](C#C[c]12[cH]3[Fe]4567891([cH]2[cH]4[cH]35)[cH]1[cH]9[cH]8[cH]7[cH]61)[P](CC)(CC)CC
• Title of publication: Triethylphosphine as a molecular gear — phase transitions in ferrocenyl‒acetylide‒gold(I)
• Authors of publication: Makal, Anna
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 5
• a: 13.8732 ± 0.0018 Å
• b: 11.6316 ± 0.0015 Å
• c: 22.124 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3570.1 ± 0.8 ų
• Cell temperature: 125 ± 0.2 K
• Ambient diffraction temperature: 125 ± 0.2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0526
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.0812
• Weighted residual factors for all reflections included in the refinement: 0.0837
• Goodness-of-fit parameter for all reflections included in the refinement: 1.263
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes