Information card for entry 7133266

Structure parameters

• Formula: C72 H116 Ca2 N4
• Calculated formula: C72 H116 Ca2 N4
• Title of publication: Pathway to a molecular calcium methyl.
• Authors of publication: Pearce, Kyle G.; Neale, Samuel E.; McMullin, Claire L.; Mahon, Mary F.; Hill, Michael S.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2024
• Journal volume: 60
• Journal issue: 61
• Pages of publication: 7882 - 7885
• a: 13.5951 ± 0.0004 Å
• b: 19.1092 ± 0.0004 Å
• c: 14.1535 ± 0.0004 Å
• α: 90°
• β: 108.43 ± 0.003°
• γ: 90°
• Cell volume: 3488.37 ± 0.17 ų
• Cell temperature: 149.9 ± 0.7 K
• Ambient diffraction temperature: 149.9 ± 0.7 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: 0.0939
• Residual factor for significantly intense reflections: 0.0625
• Weighted residual factors for significantly intense reflections: 0.1626
• Weighted residual factors for all reflections included in the refinement: 0.1844
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No