Information card for entry 2015226

Structure parameters

• Chemical name: bis[hydrotris(pyrazolyl)borato]calcium(II) chloroform disolvate
• Formula: C20 H22 B2 Ca Cl6 N12
• Calculated formula: C20 H22 B2 Ca Cl6 N12
• SMILES: [Ca]1234([n]5[n](ccc5)[BH]([n]5ccc[n]15)[n]1ccc[n]12)[n]1[n](ccc1)[BH]([n]1ccc[n]13)[n]1ccc[n]14.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
• Title of publication: Facial π···Cl···π interactions as the directing motif of the supramolecular structures of Mg^2+^ and Ca^2+^ bis[hydrotris(pyrazolyl)borate] chloroform disolvates
• Authors of publication: María Gabriela-Ballinas-López; Itzia I. Padilla-Martínez; Francisco J. Martínez-Martínez; Herbert Höpfl; Efrén V. García-Báez
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 4
• Pages of publication: m132 - m135
• a: 14.6697 ± 0.0009 Å
• b: 14.6697 ± 0.0009 Å
• c: 14.6697 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3156.9 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 205
• Hermann-Mauguin space group symbol: P a -3
• Hall space group symbol: -P 2ac 2ab 3
• Residual factor for all reflections: 0.0521
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for significantly intense reflections: 0.1082
• Weighted residual factors for all reflections included in the refinement: 0.1085
• Goodness-of-fit parameter for all reflections included in the refinement: 1.308
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No