Information card for entry 7128749

Structure parameters

• Chemical name: (Z)-12-tosyl-12,13-dihydro-11H-dibenzo[c,h][1,2,6]triazonine
• Formula: C21 H19 N3 O2 S
• Calculated formula: C21 H19 N3 O2 S
• SMILES: O=S(=O)(N1Cc2c(cccc2)/N=N\c2c(cccc2)C1)c1ccc(cc1)C
• 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: 12.1589 ± 0.0009 Å
• b: 12.2886 ± 0.0009 Å
• c: 13.5265 ± 0.001 Å
• α: 81.017 ± 0.007°
• β: 89.628 ± 0.008°
• γ: 71.449 ± 0.006°
• Cell volume: 1890.5 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0459
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.118
• Weighted residual factors for all reflections included in the refinement: 0.1217
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No