Information card for entry 7053525

Structure parameters

• Formula: C44 H60 B Ca I O5
• Calculated formula: C44 H60 B Ca I O5
• SMILES: I[Ca]([O]1CCCC1)([O]1CCCC1)([O]1CCCC1)([O]1CCCC1)[O]1CCCC1.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Organic heterobimetallic complexes of the alkaline earth metals (Ae = Ca, Sr, Ba) with tetrahedral metallate anions of three-valent metals (M = B, Al, Ga, and V)
• Authors of publication: Langer, Jens; Krieck, Sven; Görls, Helmar; Kreisel, Günter; Seidel, Wolfgang; Westerhausen, Matthias
• Journal of publication: New Journal of Chemistry
• Year of publication: 2010
• Journal volume: 34
• Journal issue: 8
• Pages of publication: 1667
• a: 12.6919 ± 0.0003 Å
• b: 15.3774 ± 0.0004 Å
• c: 21.9023 ± 0.0005 Å
• α: 90°
• β: 93.797 ± 0.001°
• γ: 90°
• Cell volume: 4265.25 ± 0.18 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1051
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.1012
• Weighted residual factors for all reflections included in the refinement: 0.1203
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No