Information card for entry 7213029

Structure parameters

• Formula: C17 H15 N5
• Calculated formula: C17 H15 N5
• SMILES: N1=C(c2c(N3C1=N(=NC3=Nc1ccccc1)C)cccc2)C
• Title of publication: Preparation of [1,2,4]triazoloquinazolinium betaines and molecular rearrangements of putative [1,2,4]triazolo[4,3-a][1,3,5]triazinium betaines
• Authors of publication: Crabb, Derek L.; McCullough, Kevin J.; Preston, Peter N.; Rosair, Georgina M.; Bishop, Brian C.; Wright, Stanley H. B.; Clegg, William; Coles, Simon
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 1
• Year of publication: 1999
• Journal issue: 11
• Pages of publication: 1517
• a: 9.7511 ± 0.0007 Å
• b: 7.3223 ± 0.0012 Å
• c: 20.122 ± 0.005 Å
• α: 90°
• β: 101.377 ± 0.012°
• γ: 90°
• Cell volume: 1408.5 ± 0.4 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 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: 0.0617
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for all reflections: 0.1333
• Weighted residual factors for significantly intense reflections: 0.1031
• Goodness-of-fit parameter for all reflections: 0.976
• Goodness-of-fit parameter for significantly intense reflections: 1.077
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No