Information card for entry 4063425

Structure parameters

• Formula: C28 H28 B Cl3 Ir N4 O P S2
• Calculated formula: C28 H28 B Cl3 Ir N4 O P S2
• SMILES: [IrH]12([S]=c3n(ccn3C)[BH]2n2c(=[S]1)n(cc2)C)([P](c1ccccc1)(c1ccccc1)c1ccccc1)C#[O].ClC(Cl)Cl
• Title of publication: Metallaboratranes: Bis- and Tris(methimazolyl)borane Complexes of Group 9 Metal Carbonyls and Thiocarbonyls
• Authors of publication: Crossley, Ian R.; Hill, Anthony F.; Willis, Anthony C.
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 2
• Pages of publication: 326
• a: 9.3509 ± 0.0002 Å
• b: 9.7847 ± 0.0002 Å
• c: 19.1038 ± 0.0005 Å
• α: 92.7592 ± 0.0016°
• β: 99.6612 ± 0.0011°
• γ: 110.926 ± 0.0014°
• Cell volume: 1598.35 ± 0.07 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 9
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0337
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for all reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0347
• Weighted residual factors for all reflections included in the refinement: 0.0347
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0943
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No