Information card for entry 7707662

Structure parameters

• Formula: C61 H88 Ca N2 O3
• Calculated formula: C61 H88 Ca N2 O3
• Title of publication: C-H and C-F coordination of arenes in neutral alkaline earth metal complexes.
• Authors of publication: McMullen, Jacob S.; Edwards, Alison J.; Hicks, Jamie
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2021
• Journal volume: 50
• Journal issue: 25
• Pages of publication: 8685 - 8689
• a: 13.6989 ± 0.0001 Å
• b: 21.445 ± 0.0002 Å
• c: 19.4889 ± 0.0002 Å
• α: 90°
• β: 94.299 ± 0.001°
• γ: 90°
• Cell volume: 5709.2 ± 0.09 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0462
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.1065
• Weighted residual factors for all reflections included in the refinement: 0.1112
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No