Information card for entry 7128753

Structure parameters

• Chemical name: 'tert-butyl(Z)-11,13-dihydro-12H-dibenzo[c,h][1,2,6]triazonine-12-carboxylate'
• Formula: C19 H21 N3 O2
• Calculated formula: C19 H21 N3 O2
• SMILES: c12/N=N\c3c(CN(Cc1cccc2)C(=O)OC(C)(C)C)cccc3
• 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: 9.4527 ± 0.0002 Å
• b: 11.1113 ± 0.0003 Å
• c: 17.2833 ± 0.0005 Å
• α: 72.18 ± 0.002°
• β: 86.927 ± 0.002°
• γ: 81.304 ± 0.002°
• Cell volume: 1708.28 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0569
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.1149
• Weighted residual factors for all reflections included in the refinement: 0.1217
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No