Information card for entry 4328660

Structure parameters

• Formula: C21 H24 B N7 S3
• Calculated formula: C21 H24 B N7 S3
• SMILES: S1C(=N\c2c(cccc2C)C)/[B]([n]2c1n(cc2)C)(N1C(=S)N(C=C1)C)N1C(=S)N(C=C1)C
• Title of publication: Insertion and Substitution Chemistry at the Boron Fourth Position in Charge-Neutral Zwitterionic Tripodal Tris(methimazolyl)borate Ligands
• Authors of publication: Philip J. Bailey; Nicola L. Bell; Gary S. Nichol; Simon Parsons; Fraser White
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 3677 - 3689
• a: 10.8256 ± 0.0002 Å
• b: 13.4721 ± 0.0003 Å
• c: 16.4802 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2403.53 ± 0.08 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0448
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.0968
• Weighted residual factors for all reflections included in the refinement: 0.1019
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No