Information card for entry 7003571

Structure parameters

• Formula: C78 H118 Ca3 N6 O6
• Calculated formula: C78 H118 Ca3 N6 O6
• SMILES: [Ca]12([O]3CCCC3)([O]3CCCC3)([O]3CCCC3)[NH](c3c(cc(cc3C)C)C)[Ca]34([NH]1c1c(cc(cc1C)C)C)([NH]2c1c(cc(cc1C)C)C)[NH](c1c(cc(cc1C)C)C)[Ca]([O]1CCCC1)([O]1CCCC1)([O]1CCCC1)([NH]3c1c(cc(cc1C)C)C)[NH]4c1c(cc(cc1C)C)C
• Title of publication: Synthesis and structural variations of substituted phenylamide complexes of the heavy alkaline earth metals calcium, strontium and barium
• Authors of publication: Gärtner, Martin; Görls, Helmar; Westerhausen, Matthias
• Journal of publication: Dalton Transactions
• Year of publication: 2008
• Journal issue: 12
• Pages of publication: 1574 - 1582
• a: 12.418 ± 0.003 Å
• b: 12.619 ± 0.003 Å
• c: 12.762 ± 0.003 Å
• α: 86.198 ± 0.003°
• β: 87.461 ± 0.003°
• γ: 87.973 ± 0.003°
• Cell volume: 1992.4 ± 0.8 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 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: 0.1416
• Residual factor for significantly intense reflections: 0.089
• Weighted residual factors for significantly intense reflections: 0.2339
• Weighted residual factors for all reflections included in the refinement: 0.2872
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No