Information card for entry 7150052

Structure parameters

• Common name: 1,1'-bibenzotriazole
• Chemical name: 1,1'-bibenzotriazole
• Formula: C12 H8 N6
• Calculated formula: C12 H8 N6
• SMILES: n1(nnc2ccccc12)n1nnc2ccccc12
• Title of publication: Solid state conformations of symmetrical aromatic biheterocycles: an X-ray crystallographic investigation.
• Authors of publication: Fitchett, Christopher M.; Richardson, Chris; Steel, Peter J.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2005
• Journal volume: 3
• Journal issue: 3
• Pages of publication: 498 - 502
• a: 7.277 ± 0.003 Å
• b: 7.639 ± 0.003 Å
• c: 19.94 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1108.4 ± 0.8 ų
• Cell temperature: 168 ± 2 K
• Ambient diffraction temperature: 168 ± 2 K
• Number of distinct elements: 3
• 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: 0.0781
• Residual factor for significantly intense reflections: 0.0558
• Weighted residual factors for significantly intense reflections: 0.1233
• Weighted residual factors for all reflections included in the refinement: 0.1331
• Goodness-of-fit parameter for all reflections included in the refinement: 1.146
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No