Information card for entry 2100525

Structure parameters

• Common name: HOAt Form II
• Chemical name: 1-hydroxy-t-axabenzotrazole
• Formula: C5 H4 N4 O
• Calculated formula: C5 H4 N4 O
• SMILES: On1nnc2c1nccc2
• Title of publication: Blind crystal structure prediction of a novel second polymorph of 1-hydroxy-7-azabenzotriazole
• Authors of publication: Harriott Nowell; Christopher S. Frampton; Julie Waite; Sarah L. Price
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 4
• Pages of publication: 642 - 650
• a: 3.7487 ± 0.0001 Å
• b: 20.8881 ± 0.0005 Å
• c: 7.0982 ± 0.0002 Å
• α: 90°
• β: 96.257 ± 0.001°
• γ: 90°
• Cell volume: 552.5 ± 0.03 ų
• Cell temperature: 123 ± 1 K
• Ambient diffraction temperature: 123 ± 1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0347
• Residual factor for significantly intense reflections: 0.0327
• Weighted residual factors for significantly intense reflections: 0.0896
• Weighted residual factors for all reflections included in the refinement: 0.0913
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No