Information card for entry 7125667

Structure parameters

• Formula: C96 H86 N2 O4
• Calculated formula: C96 H86 N2 O4
• Title of publication: Palladium(ii)-catalyzed vinylic geminal double C-H activation and alkyne annulation reaction: synthesis of pentafulvenes.
• Authors of publication: Phukon, Jyotshna; Gogoi, Sanjib
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 7
• Pages of publication: 1133 - 1136
• a: 12.8892 ± 0.0004 Å
• b: 14.4794 ± 0.0004 Å
• c: 21.3927 ± 0.0006 Å
• α: 100.456 ± 0.002°
• β: 103.983 ± 0.001°
• γ: 94.972 ± 0.001°
• Cell volume: 3774.03 ± 0.19 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1256
• Residual factor for significantly intense reflections: 0.0686
• Weighted residual factors for significantly intense reflections: 0.1869
• Weighted residual factors for all reflections included in the refinement: 0.2257
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No