Information card for entry 4001345

Structure parameters

• Formula: C82 H122 Ca4 O15
• Calculated formula: C78 H114 Ca4 O14
• SMILES: CC(C)c1ccccc1O[Ca]1([OH]2[Ca]34([O]1c1ccccc1C(C)C)([O]1CCCC1)[O]1CCCC1)([O]1CCCC1)[O](c1ccccc1C(C)C)[Ca]2([O]1c2ccccc2C(C)C)([O]2CCCC2)([O]2CCCC2)[OH]3[Ca]1([O]4c1ccccc1C(C)C)(Oc1ccccc1C(C)C)[O]1CCCC1
• Title of publication: Influencing the Morphology and Phase of Calcium Ceramic Nanoparticles Based on the Calcium Alkoxide Precursors' Characteristics
• Authors of publication: Boyle, Timothy J.; Hernandez-Sanchez, Bernadette A.; Baros, Christina M.; Brewer, Luke N.; Rodriguez, Mark A.
• Journal of publication: Chemistry of Materials
• Year of publication: 2007
• Journal volume: 19
• Journal issue: 8
• Pages of publication: 2016
• a: 12.5656 ± 0.0008 Å
• b: 16.0295 ± 0.001 Å
• c: 21.1322 ± 0.0014 Å
• α: 90°
• β: 92.3 ± 0.001°
• γ: 90°
• Cell volume: 4253 ± 0.5 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 4
• 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: 0.069
• Residual factor for significantly intense reflections: 0.0519
• Weighted residual factors for significantly intense reflections: 0.1424
• Weighted residual factors for all reflections included in the refinement: 0.1524
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No