Information card for entry 7011453

Structure parameters

• Formula: C11 H B Br9 N6 O2 Rh
• Calculated formula: C11 H B Br9 N6 O2 Rh
• SMILES: [Rh]12([n]3n([BH](n4[n]1c(Br)c(Br)c4Br)n1[n]2c(Br)c(Br)c1Br)c(Br)c(Br)c3Br)(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: 16.7656 ± 0.0016 Å
• b: 14.2673 ± 0.0013 Å
• c: 20.937 ± 0.002 Å
• α: 90°
• β: 112.287 ± 0.002°
• γ: 90°
• Cell volume: 4634 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0472
• Residual factor for significantly intense reflections: 0.0309
• Weighted residual factors for significantly intense reflections: 0.0709
• Weighted residual factors for all reflections included in the refinement: 0.0764
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No