Information card for entry 7707664

Structure parameters

• Formula: C71 H82 Ca F4 N2 O
• Calculated formula: C71 H82 Ca F4 N2 O
• 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: 21.3549 ± 0.0014 Å
• b: 26.98 ± 0.0011 Å
• c: 22.6462 ± 0.0011 Å
• α: 90°
• β: 108.37 ± 0.006°
• γ: 90°
• Cell volume: 12382.8 ± 1.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.1723
• Residual factor for significantly intense reflections: 0.0775
• Weighted residual factors for significantly intense reflections: 0.174
• Weighted residual factors for all reflections included in the refinement: 0.2324
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No