Information card for entry 7104386

Structure parameters

• Formula: C46 H45 B Ir N7 O
• Calculated formula: C46 H45 B Ir N7 O
• SMILES: [Ir]12([n]3cccc4c3n([B]2(n2c3[n]1cccc3cc2)n1c2ncccc2cc1)cc4)(C1CCCC=CCC1)(C#[O])C#[N]c1c(C)cccc1C.Cc1ccccc1
• Title of publication: A new family of metallaboratrane complexes based on 7-azaindole: B-H activation mediated by carbon monoxide.
• Authors of publication: Tsoureas, Nikolaos; Haddow, Mairi F; Hamilton, Alex; Owen, Gareth R
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2009
• Journal volume: 34
• Journal issue: 18
• Pages of publication: 2538 - 2540
• a: 9.7506 ± 0.0001 Å
• b: 14.8856 ± 0.0002 Å
• c: 14.0027 ± 0.0002 Å
• α: 90°
• β: 104.98 ± 0.001°
• γ: 90°
• Cell volume: 1963.33 ± 0.04 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0305
• Residual factor for significantly intense reflections: 0.0252
• Weighted residual factors for significantly intense reflections: 0.0485
• Weighted residual factors for all reflections included in the refinement: 0.0505
• Goodness-of-fit parameter for all reflections included in the refinement: 0.891
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No