Information card for entry 1504795

Structure parameters

• Chemical name: 1-(4-(dimethylamino)phenyl)-1H-1,2,3-triazole-4-carbaldehyde chloroform
• Formula: C12 H13 Cl3 N4 O
• Calculated formula: C12 H13 Cl3 N4 O
• SMILES: ClC(Cl)Cl.O=Cc1nnn(c2ccc(N(C)C)cc2)c1
• Title of publication: 1,2,3-triazoles as conjugative pi-linkers in push-pull chromophores: importance of substituent positioning on intramolecular charge-transfer.
• Authors of publication: Jarowski, Peter D.; Wu, Yi-Lin; Schweizer, W. Bernd; Diederich, François
• Journal of publication: Organic letters
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 15
• Pages of publication: 3347 - 3350
• a: 5.6317 ± 0.0005 Å
• b: 11.7114 ± 0.0011 Å
• c: 12.2524 ± 0.0014 Å
• α: 107.758 ± 0.004°
• β: 96.195 ± 0.005°
• γ: 96.976 ± 0.004°
• Cell volume: 754.87 ± 0.13 ų
• Cell temperature: 223 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: 0.0767
• Residual factor for significantly intense reflections: 0.0576
• Weighted residual factors for significantly intense reflections: 0.1592
• Weighted residual factors for all reflections included in the refinement: 0.1782
• Goodness-of-fit parameter for all reflections included in the refinement: 1.145
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No