Information card for entry 4037401

Structure parameters

• Formula: C25 H20 N4 Se
• Calculated formula: C25 H20 N4 Se
• SMILES: [Se]=C1N(C=NN1c1c([nH]cc1c1ccccc1)c1ccccc1)Cc1ccccc1
• Title of publication: Synthesis, Transformations of Pyrrole- and 1,2,4-Triazole-Containing Ensembles, and Generation of Pyrrole-Substituted Triazole NHC.
• Authors of publication: Funt, Liya D.; Tomashenko, Olesya A.; Khlebnikov, Alexander F.; Novikov, Mikhail S.; Ivanov, Alexander Yu
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 22
• Pages of publication: 11210 - 11221
• a: 12.50566 ± 0.00018 Å
• b: 7.58889 ± 0.00009 Å
• c: 22.4088 ± 0.0004 Å
• α: 90°
• β: 104.634 ± 0.0016°
• γ: 90°
• Cell volume: 2057.7 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0272
• Residual factor for significantly intense reflections: 0.0248
• Weighted residual factors for significantly intense reflections: 0.0646
• Weighted residual factors for all reflections included in the refinement: 0.0663
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No