Information card for entry 4131917

Structure parameters

• Formula: C30 H53 B Ca N6 O
• Calculated formula: C30 H53 B Ca N6 O
• SMILES: c1(cc(C)n2[n]1[Ca]1(C)([n]3c(cc(C)n3[BH]2n2c(cc(C(C)(C)C)[n]12)C)C(C)(C)C)[O]1CCCCC1)C(C)(C)C
• 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: 22.2039 ± 0.0017 Å
• b: 12.3521 ± 0.0009 Å
• c: 27.028 ± 0.002 Å
• α: 90°
• β: 101.36 ± 0.001°
• γ: 90°
• Cell volume: 7267.6 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0577
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.1162
• Weighted residual factors for all reflections included in the refinement: 0.124
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No