Information card for entry 7119888

Structure parameters

• Chemical name: 3a_le-5-2
• Formula: C35 H48 N4 O3
• Calculated formula: C35 H48 N4 O3
• SMILES: [O-]/N=N/c1n(c([n+](c1)c1c(cccc1C(C)C)C(C)C)c1ccccc1)c1c(cccc1C(C)C)C(C)C.OC.OC
• Title of publication: Fixation of nitrous oxide by mesoionic and carbanionic N-heterocyclic carbenes.
• Authors of publication: Eymann, Léonard Y M; Scopelliti, Rosario; Fadaei, Farzaneh T.; Cecot, Giacomo; Solari, Euro; Severin, Kay
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2017
• Journal volume: 53
• Journal issue: 31
• Pages of publication: 4331 - 4334
• a: 15.0226 ± 0.0003 Å
• b: 11.73248 ± 0.00017 Å
• c: 19.0842 ± 0.0003 Å
• α: 90°
• β: 105.014 ± 0.0018°
• γ: 90°
• Cell volume: 3248.81 ± 0.1 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• 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: 0.0578
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for significantly intense reflections: 0.1367
• Weighted residual factors for all reflections included in the refinement: 0.1423
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No