Information card for entry 4515153

Structure parameters

• Common name: 1,3-Diphenyltriaz-1-ene
• Chemical name: 1,3-Diphenyltriaz-1-ene
• Formula: C12 H11 N3
• Calculated formula: C12 H11 N3
• SMILES: N(=N/Nc1ccccc1)\c1ccccc1
• Title of publication: Supramolecular Similarity in Polymorphs: Use of Similarity Indices (I^X).
• Authors of publication: Salbego, Paulo R. S.; Bender, Caroline R.; Orlando, Tainára; Moraes, Guilherme A.; Copetti, João P P; Weimer, Gustavo H.; Bonacorso, Helio G.; Zanatta, Nilo; Hoerner, Manfredo; Martins, Marcos A. P.
• Journal of publication: ACS omega
• Year of publication: 2019
• Journal volume: 4
• Journal issue: 6
• Pages of publication: 9697 - 9709
• a: 10.0093 ± 0.0004 Å
• b: 5.0606 ± 0.0002 Å
• c: 11.3529 ± 0.0004 Å
• α: 90°
• β: 114.639 ± 0.001°
• γ: 90°
• Cell volume: 522.7 ± 0.03 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0638
• Residual factor for significantly intense reflections: 0.0509
• Weighted residual factors for significantly intense reflections: 0.14
• Weighted residual factors for all reflections included in the refinement: 0.1477
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No