Information card for entry 7128751

Structure parameters

• Chemical name: 'ethyl (E)-11,13-dihydro-12H-dibenzo[c,h][1,2,6]triazonine-12-carboxylate'
• Formula: C17 H17 N3 O2
• Calculated formula: C17 H17 N3 O2
• SMILES: O=C(OCC)N1Cc2c(/N=N/c3c(C1)cccc3)cccc2
• Title of publication: Triazonine-based bistable photoswitches: synthesis, characterization and photochromic properties.
• Authors of publication: Goual, Nawel; Casimiro, Lorenzo; Delattre, Vincent; Retailleau, Pascal; Maisonneuve, Stéphane; Bogliotti, Nicolas; Métivier, Rémi; Xie, Juan; Marinetti, Angela; Voituriez, Arnaud
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 78
• Pages of publication: 10079 - 10082
• a: 5.0393 ± 0.0003 Å
• b: 11.5613 ± 0.0006 Å
• c: 26.3881 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1537.39 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0498
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.0931
• Weighted residual factors for all reflections included in the refinement: 0.0985
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No