Information card for entry 7031525

Structure parameters

• Formula: C26 H33 N3
• Calculated formula: C26 H33 N3
• SMILES: N(C(=N\c1c(cccc1C(C)C)C(C)C)\C(C)(C)C)c1cccc2cccnc12
• 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: 7.8983 ± 0.0002 Å
• b: 33.9768 ± 0.0008 Å
• c: 8.7134 ± 0.0002 Å
• α: 90°
• β: 110.311 ± 0.001°
• γ: 90°
• Cell volume: 2192.93 ± 0.09 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 3
• 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: 0.0436
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.1035
• Weighted residual factors for all reflections included in the refinement: 0.1069
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No