Information card for entry 4338858

Structure parameters

• Formula: C80 H112 Ca4 N8 O8
• Calculated formula: C80 H112 Ca4 N8 O8
• SMILES: [Ca]12([O]3CCCC3)([O]3CCCC3)([O]3CCCC3)[NH]([Ca]3([O]4CCCC4)([NH]1c1ccccc1)([NH](c1ccccc1)[Ca]14([O]5CCCC5)([NH]([Ca]([O]5CCCC5)([O]5CCCC5)([O]5CCCC5)([NH]1c1ccccc1)[NH]4c1ccccc1)c1ccccc1)[NH]3c1ccccc1)[NH]2c1ccccc1)c1ccccc1
• Title of publication: Synthesis and molecular structures of phenylamides of magnesium, calcium, strontium, and barium‒from molecular to polymeric structures.
• Authors of publication: Gärtner, Martin; Görls, Helmar; Westerhausen, Matthias
• Journal of publication: Inorganic chemistry
• Year of publication: 2007
• Journal volume: 46
• Journal issue: 18
• Pages of publication: 7678 - 7683
• a: 12.3052 ± 0.0004 Å
• b: 21.7989 ± 0.0005 Å
• c: 14.8634 ± 0.0006 Å
• α: 90°
• β: 92.15 ± 0.002°
• γ: 90°
• Cell volume: 3984.1 ± 0.2 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 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: 0.0943
• Residual factor for significantly intense reflections: 0.0545
• Weighted residual factors for significantly intense reflections: 0.127
• Weighted residual factors for all reflections included in the refinement: 0.1481
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No