Information card for entry 2108884

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: 5.1854 ± 0.0008 Å
• b: 7.3998 ± 0.001 Å
• c: 9.4976 ± 0.0012 Å
• α: 90°
• β: 98.182 ± 0.01°
• γ: 90°
• Cell volume: 360.72 ± 0.09 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 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: 0.0286
• Residual factor for significantly intense reflections: 0.0247
• Weighted residual factors for significantly intense reflections: 0.0475
• Weighted residual factors for all reflections included in the refinement: 0.0486
• Goodness-of-fit parameter for all reflections included in the refinement: 1.3485
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes