Information card for entry 7011447

Structure parameters

• Formula: C12 H9 B Br6 Mo N4 O2
• Calculated formula: C12 H9 B Br6 Mo N4 O2
• SMILES: [Mo]123([n]4n(c(Br)c(Br)c4Br)[BH2]n4[n]1c(Br)c(Br)c4Br)([CH2]=[C]2(C3)C)(C#[O])C#[O]
• 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: 8.5258 ± 0.0002 Å
• b: 10.3977 ± 0.0002 Å
• c: 13.2707 ± 0.0003 Å
• α: 87.2664 ± 0.0011°
• β: 86.3381 ± 0.0008°
• γ: 69.5095 ± 0.0007°
• Cell volume: 1099.34 ± 0.04 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0774
• Residual factor for significantly intense reflections: 0.0671
• Weighted residual factors for significantly intense reflections: 0.1677
• Weighted residual factors for all reflections included in the refinement: 0.1733
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No