Information card for entry 7707659

Structure parameters

• Formula: C71 H86 Ca N2 O
• Calculated formula: C71 H86 Ca 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: 10.1179 ± 0.0001 Å
• b: 11.3691 ± 0.0001 Å
• c: 26.1145 ± 0.0003 Å
• α: 90°
• β: 90.005 ± 0.0001°
• γ: 90°
• Cell volume: 3003.99 ± 0.05 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0733
• Residual factor for significantly intense reflections: 0.0733
• Weighted residual factors for all reflections: 0.0836
• Weighted residual factors for significantly intense reflections: 0.0836
• Weighted residual factors for all reflections included in the refinement: 0.083
• Goodness-of-fit parameter for all reflections included in the refinement: 1.5233
• Diffraction radiation probe: neutron
• Diffraction radiation wavelength: 0.85 Å
• Diffraction radiation type: neutron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No