Information card for entry 7213030

Structure parameters

• Formula: C19 H25 N11
• Calculated formula: C19 H25 N11
• 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: 8.023 ± 0.002 Å
• b: 11.419 ± 0.002 Å
• c: 11.582 ± 0.002 Å
• α: 91.53 ± 0.03°
• β: 97.3 ± 0.03°
• γ: 105.76 ± 0.03°
• Cell volume: 1010.8 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0634
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for all reflections: 0.1353
• Weighted residual factors for significantly intense reflections: 0.1227
• Goodness-of-fit parameter for all reflections: 0.942
• Goodness-of-fit parameter for significantly intense reflections: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No