Information card for entry 7031528

Structure parameters

• Formula: C52 H64 Ca N6
• Calculated formula: C52 H64 Ca N6
• SMILES: [Ca]12(N(/C(=N\c3c(cccc3C(C)C)C(C)C)C(C)(C)C)c3cccc4ccc[n]1c34)N(/C(=N\c1c(cccc1C(C)C)C(C)C)C(C)(C)C)c1cccc3ccc[n]2c13
• 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: 10.6116 ± 0.0003 Å
• b: 12.0133 ± 0.0002 Å
• c: 20.2597 ± 0.0004 Å
• α: 79.156 ± 0.001°
• β: 77.228 ± 0.001°
• γ: 66.909 ± 0.001°
• Cell volume: 2302.15 ± 0.09 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0699
• Residual factor for significantly intense reflections: 0.0553
• Weighted residual factors for significantly intense reflections: 0.1072
• Weighted residual factors for all reflections included in the refinement: 0.1168
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No