Information card for entry 1549303

Structure parameters

• Formula: C69.21 H96.87 Br2 N4 O3.22
• Calculated formula: C69.218 H96.872 Br2 N4 O3.218
• Title of publication: Kekulé diradicaloids derived from a classical N-heterocyclic carbene.
• Authors of publication: Rottschäfer, Dennis; Neumann, Beate; Stammler, Hans-Georg; Andrada, Diego M.; Ghadwal, Rajendra S.
• Journal of publication: Chemical science
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 22
• Pages of publication: 4970 - 4976
• a: 9.3343 ± 0.0002 Å
• b: 17.7848 ± 0.0003 Å
• c: 20.1423 ± 0.0004 Å
• α: 90°
• β: 95.674 ± 0.002°
• γ: 90°
• Cell volume: 3327.41 ± 0.11 ų
• Cell temperature: 99.99 ± 0.1 K
• Ambient diffraction temperature: 99.99 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0918
• Residual factor for significantly intense reflections: 0.0733
• Weighted residual factors for significantly intense reflections: 0.1365
• Weighted residual factors for all reflections included in the refinement: 0.143
• Goodness-of-fit parameter for all reflections included in the refinement: 1.173
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No