Information card for entry 7007044

Structure parameters

• Common name: Calcium bishydrotris(methimazolyl)borate hexawater
• Formula: C12 H26 B Ca0.5 N6 O5 S3
• Calculated formula: C12 H26 B Ca0.5 N6 O5 S3
• Title of publication: Coordinative flexibility in hydrotris(methimazolyl)borate divalent metal compounds.
• Authors of publication: Cetin, Anil; Ziegler, Christopher J.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2006
• Journal issue: 8
• Pages of publication: 1006 - 1008
• a: 8.8138 ± 0.0006 Å
• b: 9.4094 ± 0.0007 Å
• c: 13.136 ± 0.0009 Å
• α: 91.516 ± 0.001°
• β: 93.022 ± 0.001°
• γ: 90.54 ± 0.001°
• Cell volume: 1087.44 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0436
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.1241
• Weighted residual factors for all reflections included in the refinement: 0.1261
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No