Information card for entry 1549300

Structure parameters

• Formula: C62 H88 I2 N4 O2
• Calculated formula: C62 H88 I2 N4 O2
• SMILES: [I-].[I-].OC.OC.[N+]1(=C(N(CC1)c1c(cccc1C(C)C)C(C)C)c1ccc(C2=[N+](CCN2c2c(cccc2C(C)C)C(C)C)c2c(cccc2C(C)C)C(C)C)cc1)c1c(cccc1C(C)C)C(C)C
• 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: 14.01776 ± 0.00012 Å
• b: 11.68842 ± 0.0001 Å
• c: 18.61137 ± 0.00019 Å
• α: 90°
• β: 97.6225 ± 0.0009°
• γ: 90°
• Cell volume: 3022.44 ± 0.05 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: 0.026
• Residual factor for significantly intense reflections: 0.022
• Weighted residual factors for significantly intense reflections: 0.0482
• Weighted residual factors for all reflections included in the refinement: 0.0499
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No