Information card for entry 7006709

Structure parameters

• Formula: C20 H33 B2 N9 S4 Ti
• Calculated formula: C20 H33 B2 N9 S4 Ti
• SMILES: [Ti]12(=NC(C)(C)C)([S]=c3n(ccn3[BH2]n3c(=[S]1)n(cc3)C)C)[S]=c1n([BH2]n3c(=[S]2)n(cc3)C)ccn1C
• Title of publication: Dihydrobis(methimazolyl)borate and methimazolyl complexes of titanium.
• Authors of publication: Hill, Anthony F.; Smith, Matthew K.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2006
• Journal issue: 1
• Pages of publication: 28 - 30
• a: 16.54 ± 0.003 Å
• b: 9.29 ± 0.0019 Å
• c: 18.924 ± 0.004 Å
• α: 90°
• β: 94.27 ± 0.03°
• γ: 90°
• Cell volume: 2899.7 ± 1 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1694
• Residual factor for significantly intense reflections: 0.1069
• Weighted residual factors for significantly intense reflections: 0.2475
• Weighted residual factors for all reflections included in the refinement: 0.2779
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No