Information card for entry 4064644

Structure parameters

• Formula: C66 H4 N2 O
• Calculated formula: C66 H4 N2 O
• SMILES: C123c4c5c6c1c1c7c8C2(c2c9c4c4c%10c5c5c%11c6c6c1c1c7c7c%12c8c2c2c8c9c4c4c9c%10c5c5c%10c%11c6c6c1c1c7c7c%12c2c2c8c4c4c9c5c5c%10c6c1c1c7c2c4c51)C(=NO3)c1ncccc1
• Title of publication: Metal Chelates Based on Isoxazoline[60]fullerenes
• Authors of publication: Ramírez-Monroy, Armando; Swager, Timothy M.
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 9
• Pages of publication: 2464
• a: 9.9609 ± 0.0003 Å
• b: 19.8662 ± 0.0006 Å
• c: 32.3238 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6396.4 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0696
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.1333
• Weighted residual factors for all reflections included in the refinement: 0.1459
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No