Information card for entry 4082725

Structure parameters

• Formula: C27 H42 K N3 O2
• Calculated formula: C27 H42 K N3 O2
• SMILES: [K]12([O](C)CC[O]1C)[n]1ccccc1CN2C(=N\c1c(cccc1C(C)C)C(C)C)/C(C)(C)C
• 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: 12.4018 ± 0.0002 Å
• b: 16.6703 ± 0.0003 Å
• c: 14.0107 ± 0.0002 Å
• α: 90°
• β: 97.837 ± 0.001°
• γ: 90°
• Cell volume: 2869.54 ± 0.08 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0606
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.091
• Weighted residual factors for all reflections included in the refinement: 0.099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No