Information card for entry 7150049

Structure parameters

• Common name: 4,4'-Biquinazoline
• Chemical name: 4,4'-Biquinazoline
• Formula: C16 H10 N4
• Calculated formula: C16 H10 N4
• SMILES: c1nc2ccccc2c(n1)c1ncnc2ccccc12
• 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: 22.523 ± 0.017 Å
• b: 3.912 ± 0.003 Å
• c: 6.979 ± 0.005 Å
• α: 90°
• β: 106.14 ± 0.01°
• γ: 90°
• Cell volume: 590.7 ± 0.8 ų
• Cell temperature: 163 ± 2 K
• Ambient diffraction temperature: 163 ± 2 K
• Number of distinct elements: 3
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0608
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.1045
• Weighted residual factors for all reflections included in the refinement: 0.1082
• Goodness-of-fit parameter for all reflections included in the refinement: 0.965
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No