Information card for entry 7011448

Structure parameters

• Formula: C16 H23 B Mo N4 O2
• Calculated formula: C16 H23 B Mo N4 O2
• SMILES: [Mo]123([n]4n([BH2]n5[n]1c(cc5C)C)c(cc4C)C)(C#[O])(C#[O])[CH2]=[C]2(C3)C
• Title of publication: Novel scorpionate ligands devoid of C‒H bonds: BpBr3 and TpBr3
• Authors of publication: Rheingold, Arnold L.; Liable-Sands, Louise M.; Incarvito, Christopher L.; Trofimenko, Swiatoslaw
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2002
• Journal issue: 11
• Pages of publication: 2297
• a: 9.9584 ± 0.0005 Å
• b: 14.4109 ± 0.0008 Å
• c: 12.9238 ± 0.0007 Å
• α: 90°
• β: 103.541 ± 0.001°
• γ: 90°
• Cell volume: 1803.13 ± 0.17 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.037
• Residual factor for significantly intense reflections: 0.0298
• Weighted residual factors for significantly intense reflections: 0.0836
• Weighted residual factors for all reflections included in the refinement: 0.0866
• Goodness-of-fit parameter for all reflections included in the refinement: 1.368
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No