Information card for entry 7232927

Structure parameters

• Chemical name: Histamine monocation
• Formula: C10 H9 Cl N4 Na
• Calculated formula: C10 H20 Cl2 N6
• SMILES: c1c(CC[NH3+])nc[nH]1.[Cl-]
• Title of publication: pH-induced conformational changes in histamine in the solid state
• Authors of publication: Kodchakorn, Kanchanok; Nimmanpipug, Piyarat; Phongtamrug, Suttinun; Tashiro, Kohji
• Journal of publication: RSC Advances
• Year of publication: 2019
• Journal volume: 9
• Journal issue: 34
• Pages of publication: 19375
• a: 4.6228 ± 0.0003 Å
• b: 9.2043 ± 0.0009 Å
• c: 17.413 ± 0.0013 Å
• α: 90°
• β: 92.3164 ± 0.0018°
• γ: 90°
• Cell volume: 740.31 ± 0.1 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0579
• Weighted residual factors for all reflections included in the refinement: 0.0751
• Goodness-of-fit parameter for all reflections included in the refinement: 1.194
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No