Information card for entry 7111381

Structure parameters

• Formula: C9 H16 B Cl N4 O S2
• Calculated formula: C9 H16 B Cl N4 O S2
• SMILES: [Cl-].S1CSc2[n](ccn2C)[BH2][n]2c1n(cc2)C.O
• Title of publication: Caveats for poly(methimazolyl)borate chemistry: the novel inorganic heterocycles [H2C(mt)2BR2]Cl (mt = methimazolyl; BR2 = BH2, BH(mt), 9?BBN)
• Authors of publication: Crossley, Ian R.; Hill, Anthony F.; Humphrey, Elizabeth R.; Smith, Matthew K.; Tshabang, Never; Willis, Anthony C.
• Journal of publication: Chemical Communications
• Year of publication: 2004
• Journal issue: 16
• Pages of publication: 1878 - 1879
• a: 9.3392 ± 0.0002 Å
• b: 11.9326 ± 0.0002 Å
• c: 12.7412 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1419.89 ± 0.05 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 7
• 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: 0.0299
• Residual factor for significantly intense reflections: 0.0261
• Weighted residual factors for all reflections: 0.0288
• Weighted residual factors for significantly intense reflections: 0.0267
• Weighted residual factors for all reflections included in the refinement: 0.0267
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1151
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No