Information card for entry 7150047

Structure parameters

• Common name: 7
• Chemical name: 2,2'-biquinazoline
• Formula: C16 H10 N4
• Calculated formula: C16 H10 N4
• SMILES: c1(nc2ccccc2cn1)c1nc2ccccc2cn1
• 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: 8.557 ± 0.004 Å
• b: 6.33 ± 0.003 Å
• c: 11.841 ± 0.005 Å
• α: 90°
• β: 106.689 ± 0.006°
• γ: 90°
• Cell volume: 614.4 ± 0.5 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0802
• Residual factor for significantly intense reflections: 0.0547
• Weighted residual factors for significantly intense reflections: 0.1184
• Weighted residual factors for all reflections included in the refinement: 0.1328
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No