Information card for entry 7121172

Structure parameters

• Formula: C30 H32 B Mo N7 O2
• Calculated formula: C30 H32 B Mo N7 O2
• SMILES: [Mo]12([n]3n(c(cc3C)C)[BH](n3[n]1c(C)cc3C)n1[n]2c(C)cc1C)(#CN(c1ccccc1)c1ccccc1)(C#[O])C#[O]
• Title of publication: A complete set of pnictocarbynes: [M([triple bond, length as m-dash]CAPh₂)(CO)₂(Tp*)] (M = Mo, W; A = N, P, As, Sb, Bi; Tp* = hydrotris(dimethylpyrazolyl)-borate).
• Authors of publication: Frogley, Benjamin J.; Hill, Anthony F.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2018
• Journal volume: 54
• Journal issue: 17
• Pages of publication: 2126 - 2129
• a: 8.0189 ± 0.0001 Å
• b: 10.2181 ± 0.0002 Å
• c: 18.5046 ± 0.0004 Å
• α: 77.57 ± 0.002°
• β: 87.661 ± 0.002°
• γ: 80.033 ± 0.002°
• Cell volume: 1458.33 ± 0.05 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 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: 0.0259
• Residual factor for significantly intense reflections: 0.0246
• Weighted residual factors for significantly intense reflections: 0.0626
• Weighted residual factors for all reflections included in the refinement: 0.0634
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No