Information card for entry 4349450

Structure parameters

• Formula: C20 H30 Ca
• Calculated formula: C20 H30 Ca
• Title of publication: Linear MgCp*₂ vs Bent CaCp*₂: London Dispersion, Ligand-Induced Charge Localizations, and Pseudo-Pregostic C-H···Ca Interactions.
• Authors of publication: Pal, Rumpa; Mebs, Stefan; Shi, Ming W.; Jayatilaka, Dylan; Krzeszczakowska, Joanna M.; Malaspina, Lorraine A.; Wiecko, Michal; Luger, Peter; Hesse, Malte; Chen, Yu-Sheng; Beckmann, Jens; Grabowsky, Simon
• Journal of publication: Inorganic chemistry
• Year of publication: 2018
• Journal volume: 57
• Journal issue: 9
• Pages of publication: 4906 - 4920
• a: 9.6254 ± 0.0003 Å
• b: 12.2852 ± 0.0004 Å
• c: 30.7537 ± 0.0009 Å
• α: 90°
• β: 96.265 ± 0.001°
• γ: 90°
• Cell volume: 3614.91 ± 0.19 ų
• Cell temperature: 12 ± 1 K
• Ambient diffraction temperature: 12 ± 1 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.41328 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No