Information card for entry 4070033

Structure parameters

• Formula: C37 H31 Au Fe N3 P
• Calculated formula: C37 H31 Au Fe N3 P
• SMILES: [Au]([P](c1ccccc1)(c1ccccc1)c1ccccc1)c1n(nnc1[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]8[cH]6[cH]7[cH]12)Cc1ccccc1
• Title of publication: Copper-Catalyzed Huisgen [3 + 2] Cycloaddition of Gold(I) Alkynyls with Benzyl Azide. Syntheses, Structures, and Optical Properties
• Authors of publication: Partyka, David V.; Gao, Lei; Teets, Thomas S.; Updegraff, James B.; Deligonul, Nihal; Gray, Thomas G.
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 21
• Pages of publication: 6171
• a: 23.71 ± 0.02 Å
• b: 9.026 ± 0.009 Å
• c: 29.77 ± 0.03 Å
• α: 90°
• β: 91.702 ± 0.01°
• γ: 90°
• Cell volume: 6368 ± 11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0268
• Residual factor for significantly intense reflections: 0.0216
• Weighted residual factors for significantly intense reflections: 0.0481
• Weighted residual factors for all reflections included in the refinement: 0.0545
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No