Information card for entry 7025976

Structure parameters

• Formula: C46 H64 Ca N6 O2
• Calculated formula: C46 H64 Ca N6 O2
• Title of publication: Carbodiimide insertion reactions of homoleptic heavier alkaline earth amides and phosphides.
• Authors of publication: Barrett, Anthony G. M.; Crimmin, Mark R.; Hill, Michael S.; Hitchcock, Peter B.; Lomas, Sarah L.; Mahon, Mary F.; Procopiou, Panayiotis A.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 31
• Pages of publication: 7393 - 7400
• a: 20.9359 ± 0.0003 Å
• b: 10.5703 ± 0.0002 Å
• c: 21.4465 ± 0.0004 Å
• α: 90°
• β: 107.57 ± 0.001°
• γ: 90°
• Cell volume: 4524.67 ± 0.14 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0556
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.1137
• Weighted residual factors for all reflections included in the refinement: 0.1226
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No