Information card for entry 4068918

Structure parameters

• Formula: C32 H72 Ca N6 Si6
• Calculated formula: C32 H72 Ca N6 Si6
• SMILES: [Ca]12([N]3=C4N([Si](C1([Si](C)(C)C)[Si](C)(C)C)(C)C)CCCN4CCC3)[N]1=C3N([Si](C2([Si](C)(C)C)[Si](C)(C)C)(C)C)CCCN3CCC1
• Title of publication: An Ether-Free, Internally Coordinated Dialkylcalcium(II) Complex†
• Authors of publication: Coles, Martyn P.; Sözerli, Sebnem E.; Smith, J. David; Hitchcock, Peter B.; Day, Iain J.
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 5
• Pages of publication: 1579
• a: 22.5814 ± 0.0004 Å
• b: 19.9824 ± 0.0002 Å
• c: 20.5016 ± 0.0003 Å
• α: 90°
• β: 109.414 ± 0.001°
• γ: 90°
• Cell volume: 8725 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0741
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.1059
• Weighted residual factors for all reflections included in the refinement: 0.1218
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No