Information card for entry 2108883

Structure parameters

• Formula: C6 H9 N3 O2
• Calculated formula: C6 H9 N3 O2
• SMILES: O=C([O-])[C@@H]([NH3+])Cc1nc[nH]c1
• Title of publication: Accurate H-atom parameters for the two polymorphs of <small>L</small>-histidine at 5, 105 and 295K
• Authors of publication: Novelli, Giulia; McMonagle, Charles J.; Kleemiss, Florian; Probert, Michael; Puschmann, Horst; Grabowsky, Simon; Maynard-Casely, Helen E.; McIntyre, Garry J.; Parsons, Simon
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2021
• Journal volume: 77
• Journal issue: 5
• a: 5.1656 ± 0.0002 Å
• b: 7.2761 ± 0.0003 Å
• c: 9.4978 ± 0.0003 Å
• α: 90°
• β: 97.316 ± 0.003°
• γ: 90°
• Cell volume: 354.07 ± 0.02 ų
• Cell temperature: 105 K
• Ambient diffraction temperature: 105 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0248
• Residual factor for significantly intense reflections: 0.0218
• Weighted residual factors for significantly intense reflections: 0.031
• Weighted residual factors for all reflections included in the refinement: 0.0315
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1832
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes