Information card for entry 1514735

Structure parameters

• Formula: C49 H72 Ca N2 O3 Si
• Calculated formula: C49 H72 Ca N2 O3 Si
• SMILES: CC(c1cccc(c1N1[Ca]([O]2CCCC2)([O]2CCCC2)([O]2CCCC2)N(c2c(cccc2C(C)C)C(C)C)[SiH]1c1ccccc1)C(C)C)C.Cc1ccccc1
• Title of publication: Hetero-dehydrocoupling of silanes and amines by heavier alkaline earth catalysis
• Authors of publication: Hill, Michael S.; Liptrot, David J.; MacDougall, Dugald J.; Mahon, Mary F.; Robinson, Thomas P.
• Journal of publication: Chemical Science
• Year of publication: 2013
• Journal volume: 4
• Journal issue: 11
• Pages of publication: 4212
• a: 10.2642 ± 0.0002 Å
• b: 22.7621 ± 0.0006 Å
• c: 20.7835 ± 0.0005 Å
• α: 90°
• β: 98.249 ± 0.002°
• γ: 90°
• Cell volume: 4805.5 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.1379
• Residual factor for significantly intense reflections: 0.0756
• Weighted residual factors for significantly intense reflections: 0.199
• Weighted residual factors for all reflections included in the refinement: 0.227
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No