Information card for entry 7031527

Structure parameters

• Formula: C26 H40 K N3 O2
• Calculated formula: C26 H40 K N3 O2
• SMILES: [K]12([O](C)CC[O]1C)N(C(=Nc1c(cccc1C(C)C)C(C)C)C(C)(C)C)c1cccc[n]21
• Title of publication: Strong intramolecular calcium-π interactions with aryl substituents - requirements and limitations.
• Authors of publication: Loh, Claas; Seupel, Susanne; Koch, Alexander; Görls, Helmar; Krieck, Sven; Westerhausen, Matthias
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 38
• Pages of publication: 14440 - 14449
• a: 10.269 ± 0.0001 Å
• b: 24.2935 ± 0.0003 Å
• c: 11.7753 ± 0.0002 Å
• α: 90°
• β: 112.84 ± 0.001°
• γ: 90°
• Cell volume: 2707.25 ± 0.07 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: 0.0538
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.0955
• Weighted residual factors for all reflections included in the refinement: 0.1022
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No