Information card for entry 7031529

Structure parameters

• Formula: C56 H84 Ca N6 O3
• Calculated formula: C56 H84 Ca N6 O3
• 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: 9.4797 ± 0.0004 Å
• b: 13.3686 ± 0.0004 Å
• c: 13.657 ± 0.0005 Å
• α: 99.978 ± 0.002°
• β: 105.794 ± 0.002°
• γ: 109.907 ± 0.002°
• Cell volume: 1496.72 ± 0.1 ų
• Cell temperature: 240 ± 2 K
• Ambient diffraction temperature: 240 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0944
• Residual factor for significantly intense reflections: 0.084
• Weighted residual factors for significantly intense reflections: 0.2464
• Weighted residual factors for all reflections included in the refinement: 0.2605
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No