Information card for entry 7127588

Structure parameters

• Formula: C59 H69 Au N4 O2 P2
• Calculated formula: C59 H69 Au N4 O2 P2
• SMILES: [Au](P(P(c1c(c2c(C)cc(cc2C)C)cccc1c1c(cc(cc1C)C)C)c1n(C)c(c([n+]1C)C)C)c1c(c2c(C)cc(cc2C)C)cccc1c1c(C)cc(cc1C)C)N/N=C/C(=O)OCC
• 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: 18.5661 ± 0.0006 Å
• b: 16.4929 ± 0.0005 Å
• c: 18.7879 ± 0.0007 Å
• α: 90°
• β: 109.411 ± 0.004°
• γ: 90°
• Cell volume: 5426 ± 0.3 ų
• Cell temperature: 119.97 ± 0.1 K
• Ambient diffraction temperature: 119.97 ± 0.1 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: 0.0918
• Residual factor for significantly intense reflections: 0.0673
• Weighted residual factors for significantly intense reflections: 0.1674
• Weighted residual factors for all reflections included in the refinement: 0.1768
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No