Information card for entry 4131916

Structure parameters

• Formula: C62 H110 B2 Ca2 N12 O3
• Calculated formula: C62 H110 B2 Ca2 N12 O3
• Title of publication: Dimethylcalcium.
• Authors of publication: Wolf, Benjamin M.; Stuhl, Christoph; Maichle-Mössmer, Cäcilia; Anwander, Reiner
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 6
• Pages of publication: 2373 - 2383
• a: 11.6278 ± 0.0011 Å
• b: 15.9075 ± 0.0015 Å
• c: 19.5703 ± 0.0018 Å
• α: 79.691 ± 0.002°
• β: 80.461 ± 0.002°
• γ: 80.899 ± 0.002°
• Cell volume: 3481.3 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0572
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.0943
• Weighted residual factors for all reflections included in the refinement: 0.103
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No