Information card for entry 4072120

Structure parameters

• Formula: C28 H18 Au2 Fe N2
• Calculated formula: C28 H18 Au2 Fe N2
• SMILES: [c]12([N]#C[Au]C#Cc3ccccc3)[cH]3[cH]4[cH]5[cH]1[Fe]16782345[c]3([cH]1[cH]7[cH]8[cH]63)[N]#C[Au]C#Cc1ccccc1
• Title of publication: Reactions of Gold(I) Acetylides with 1,1′-Diisocyanoferrocene: From Orthodox to Unorthodox Behavior
• Authors of publication: Siemeling, Ulrich; Rother, Dag; Bruhn, Clemens
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 24
• Pages of publication: 6419
• a: 9.0781 ± 0.0007 Å
• b: 24.9236 ± 0.0018 Å
• c: 13.4933 ± 0.0011 Å
• α: 90°
• β: 128.191 ± 0.005°
• γ: 90°
• Cell volume: 2399.5 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0539
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.1044
• Weighted residual factors for all reflections included in the refinement: 0.1073
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No