Information card for entry 4085068

Structure parameters

• Common name: Compound 5.3(THF)
• Formula: C94 H133 Au3 N6 O7
• Calculated formula: C97 H108 Au3 N6 O4
• SMILES: [Au](=C1N(c2c(cccc2C(C)C)C(C)C)C=CN1c1c(cccc1C(C)C)C(C)C)[O]=C(O[Au]=C1N(c2c(cccc2C(C)C)C(C)C)C=CN1c1c(cccc1C(C)C)C(C)C)O[Au]=C1N(c2c(cccc2C(C)C)C(C)C)C=CN1c1c(cccc1C(C)C)C(C)C.C1CCCC1.C1CCCC1.C1CCCC1.O
• Title of publication: Reactivity of Gold Hydrides: O2 Insertion into the Au-H Bond.
• Authors of publication: Roşca, Dragoş-Adrian; Fernandez-Cestau, Julio; Hughes, David L.; Bochmann, Manfred
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 11
• Pages of publication: 2098 - 2101
• a: 12.4797 ± 0.0009 Å
• b: 41.783 ± 0.003 Å
• c: 21.4315 ± 0.0015 Å
• α: 90°
• β: 94.201 ± 0.001°
• γ: 90°
• Cell volume: 11145.2 ± 1.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0932
• Residual factor for significantly intense reflections: 0.0653
• Weighted residual factors for significantly intense reflections: 0.1778
• Weighted residual factors for all reflections included in the refinement: 0.1912
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No