Information card for entry 7127586

Structure parameters

• Formula: C61 H69 Au N2 O4 P2
• Calculated formula: C61 H69 Au N2 O4 P2
• SMILES: [Au]([P](=P(=C1N(C(=C(N1C)C)C)C)c1c(c2c(C)cc(cc2C)C)cccc1c1c(cc(cc1C)C)C)c1c(c2c(cc(cc2C)C)C)cccc1c1c(cc(cc1C)C)C)C(=C\C(=O)OC)/C(=O)OC
• Title of publication: Reactivity of NHC/diphosphene-coordinated Au(I)-hydride.
• Authors of publication: Dhara, Debabrata; Scheschkewitz, David; Chandrasekhar, Vadapalli; Yildiz, Cem B.; Jana, Anukul
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 6
• Pages of publication: 809 - 812
• a: 12.2527 ± 0.0003 Å
• b: 18.7361 ± 0.0005 Å
• c: 25.0944 ± 0.0007 Å
• α: 90°
• β: 94.729 ± 0.002°
• γ: 90°
• Cell volume: 5741.3 ± 0.3 ų
• Cell temperature: 119.99 ± 0.1 K
• Ambient diffraction temperature: 119.99 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0552
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.0941
• Weighted residual factors for all reflections included in the refinement: 0.0979
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No