Information card for entry 4080807

Structure parameters

• Formula: C13 H19 B N7 O3 P W
• Calculated formula: C13.055 H19 B N6.947 O3.057 P W
• SMILES: [W]123([O]=[C]1=O)(N=O)([n]1n(ccc1)[BH](n1[n]2ccc1)n1[n]3ccc1)[P](C)(C)C
• 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: 10.3695 ± 0.0003 Å
• b: 12.4462 ± 0.0003 Å
• c: 14.5269 ± 0.0004 Å
• α: 90°
• β: 104.09 ± 0.001°
• γ: 90°
• Cell volume: 1818.45 ± 0.09 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• 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: 0.0341
• Residual factor for significantly intense reflections: 0.0324
• Weighted residual factors for significantly intense reflections: 0.097
• Weighted residual factors for all reflections included in the refinement: 0.0979
• Goodness-of-fit parameter for all reflections included in the refinement: 1.606
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No