Information card for entry 4066952

Structure parameters

• Formula: C42 H49 Cu Mo N2 O3
• Calculated formula: C42 H49 Cu Mo N2 O3
• SMILES: [Mo]123456([Cu](=C7N(C=CN7c7c(cccc7C(C)C)C(C)C)c7c(cccc7C(C)C)C(C)C)(C1=O)C2=O)(C#[O])[cH]1[cH]3[cH]4[cH]5[cH]61.Cc1ccccc1
• Title of publication: A Versatile Cuprous Synthon: [Cu(IPr)(OH)] (IPr = 1,3 bis(diisopropylphenyl)imidazol-2-ylidene)
• Authors of publication: Fortman, George C.; Slawin, Alexandra M. Z.; Nolan, Steven P.
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 17
• Pages of publication: 3966
• a: 10.187 ± 0.003 Å
• b: 16.974 ± 0.004 Å
• c: 12.436 ± 0.004 Å
• α: 90°
• β: 113.246 ± 0.007°
• γ: 90°
• Cell volume: 1975.8 ± 1 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0501
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.1087
• Weighted residual factors for all reflections included in the refinement: 0.1239
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No