Information card for entry 4313561

Structure parameters

• Common name: Calcium tetrakis(imidazolyl)borate
• Formula: C24 H28 B2 Ca N16 O2
• Calculated formula: C24 H28 B2 Ca N16 O2
• SMILES: [B](n1cncc1)(n1cncc1)(n1cncc1)n1cncc1.[Ca]([OH2])[OH2].[B](n1cncc1)(n1cncc1)(n1cncc1)n1cncc1
• Title of publication: Tetrakis(imidazolyl)borate-Based Coordination Polymers: Group II Network Solids, M[B(Im)4]2(H2O)2 (M = Mg, Ca, Sr)
• Authors of publication: Barton H. Hamilton; Kathryn A. Kelly; Wilhelm Malasi; Christopher J. Ziegler
• Journal of publication: Inorganic Chemistry
• Year of publication: 2003
• Journal volume: 42
• Pages of publication: 3067 - 3073
• a: 9.3893 ± 0.0019 Å
• b: 9.682 ± 0.0019 Å
• c: 10.384 ± 0.002 Å
• α: 93.39 ± 0.03°
• β: 108.36 ± 0.03°
• γ: 118.04 ± 0.03°
• Cell volume: 766.2 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0473
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.0655
• Weighted residual factors for all reflections included in the refinement: 0.0702
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No