Information card for entry 4082726

Structure parameters

• Formula: C48 H70 Ca N4 O3
• Calculated formula: C48 H70 Ca N4 O3
• SMILES: [Ca]123([o]4c(CN1/C(=N\c1c(cccc1C(C)C)C(C)C)C(C)(C)C)ccc4)([o]1c(CN3C(=[N]2c2c(cccc2C(C)C)C(C)C)C(C)(C)C)ccc1)[O]1CCCC1
• Title of publication: Structural Evidence of Strong Calcium−π Interactions to Aryl Substituents Stabilized by Coexistent Agostic Bonds to Alkyl Groups
• Authors of publication: Loh, Claas; Seupel, Susanne; Görls, Helmar; Krieck, Sven; Westerhausen, Matthias
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 6
• Pages of publication: 1480
• a: 10.5266 ± 0.0002 Å
• b: 22.3209 ± 0.0004 Å
• c: 20.2451 ± 0.0003 Å
• α: 90°
• β: 103.015 ± 0.001°
• γ: 90°
• Cell volume: 4634.66 ± 0.14 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0911
• Residual factor for significantly intense reflections: 0.0691
• Weighted residual factors for significantly intense reflections: 0.1401
• Weighted residual factors for all reflections included in the refinement: 0.1496
• Goodness-of-fit parameter for all reflections included in the refinement: 1.174
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No