Information card for entry 4063339

Structure parameters

• Formula: C41 H57 Ca N3 O2
• Calculated formula: C41 H57 Ca N3 O2
• SMILES: [Ca]12(N(c3c(C(C)C)cccc3C(C)C)C(=C)c3[n]1c(ccc3)C(=C)N2c1c(C(C)C)cccc1C(C)C)([O]1CCCC1)[O]1CCCC1
• Title of publication: Dearomatization and C‒H Deprotonation with Heavier Group 2 Alkyls: Does Size Matter?
• Authors of publication: Merle Arrowsmith; Michael S. Hill; Gabriele Kociok-Kḧon
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 19
• Pages of publication: 4203 - 4206
• a: 11.5654 ± 0.0003 Å
• b: 17.1777 ± 0.0005 Å
• c: 19.9552 ± 0.0006 Å
• α: 90°
• β: 102.483 ± 0.002°
• γ: 90°
• Cell volume: 3870.72 ± 0.19 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.1119
• Residual factor for significantly intense reflections: 0.0565
• Weighted residual factors for significantly intense reflections: 0.1251
• Weighted residual factors for all reflections included in the refinement: 0.1522
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No