Information card for entry 2100524

Structure parameters

• Common name: HOAt Form I
• Chemical name: 1-hydroxy-7-azabenzotriazole
• 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: 22.0427 ± 0.0006 Å
• b: 3.9311 ± 0.0001 Å
• c: 14.234 ± 0.0004 Å
• α: 90°
• β: 114.885 ± 0.001°
• γ: 90°
• Cell volume: 1118.89 ± 0.05 ų
• Cell temperature: 123 ± 1 K
• Ambient diffraction temperature: 123 ± 1 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0326
• Residual factor for significantly intense reflections: 0.0296
• Weighted residual factors for significantly intense reflections: 0.0878
• Weighted residual factors for all reflections included in the refinement: 0.0903
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No