Information card for entry 4080806

Structure parameters

• Formula: C18 H24 B Mo N9 O4
• Calculated formula: C18 H24 B Mo N9 O4
• SMILES: [Mo]123([C](=O)=[O]1)(N=O)([n]1cn(cc1)C)[n]1n(ccc1)[BH](n1[n]2ccc1)n1[n]3ccc1.O1CCCC1
• Title of publication: Synthesis of Tungsten and Molybdenum Carbon Dioxide Complexes
• Authors of publication: Carden, Robert G.; Ohane, James J.; Pike, Robert D.; Graham, Peter M.
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 9
• Pages of publication: 2505
• a: 9.4416 ± 0.0002 Å
• b: 10.347 ± 0.0002 Å
• c: 12.6884 ± 0.0002 Å
• α: 79.784 ± 0.001°
• β: 70.925 ± 0.001°
• γ: 73.731 ± 0.001°
• Cell volume: 1119.54 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0251
• Residual factor for significantly intense reflections: 0.0248
• Weighted residual factors for significantly intense reflections: 0.0633
• Weighted residual factors for all reflections included in the refinement: 0.0636
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No