Information card for entry 7213031

Structure parameters

• Formula: C27 H28 Cl3 N12
• Calculated formula: C27 H28 Cl3 N12
• 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: 9.576 ± 0.007 Å
• b: 12.716 ± 0.009 Å
• c: 13.076 ± 0.009 Å
• α: 78.89 ± 0.02°
• β: 76.29 ± 0.02°
• γ: 78.57 ± 0.02°
• Cell volume: 1498.3 ± 1.8 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0812
• Residual factor for significantly intense reflections: 0.0735
• Weighted residual factors for all reflections: 0.2262
• Weighted residual factors for significantly intense reflections: 0.2136
• Goodness-of-fit parameter for all reflections: 0.999
• Goodness-of-fit parameter for significantly intense reflections: 1.043
• Diffraction radiation wavelength: 0.6879 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No