Information card for entry 7011449

Structure parameters

• Formula: C16 H10 B Br9 Cl2 Mo N6 O2
• Calculated formula: C15 H8 B Br9 Mo N6 O2
• SMILES: [Mo]1234([n]5n([BH](n6[n]1c(Br)c(Br)c6Br)n1[n]2c(Br)c(Br)c1Br)c(Br)c(Br)c5Br)([CH2]=[C]3(C4)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: 19.344 ± 0.0011 Å
• b: 20.8714 ± 0.0012 Å
• c: 16.7739 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6772.2 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 8
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.07
• Residual factor for significantly intense reflections: 0.0509
• Weighted residual factors for significantly intense reflections: 0.132
• Weighted residual factors for all reflections included in the refinement: 0.142
• Goodness-of-fit parameter for all reflections included in the refinement: 0.907
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No