Information card for entry 7232929

Structure parameters

• Chemical name: Histamine dication form
• Formula: C5 H13 Cl2 N3 O2
• Calculated formula: C5 H11 Cl2 N3
• 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: 4.449 ± 0.006 Å
• b: 12.694 ± 0.016 Å
• c: 7.577 ± 0.009 Å
• α: 90°
• β: 91.45 ± 0.03°
• γ: 90°
• Cell volume: 427.8 ± 0.9 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for significantly intense reflections: 0.085
• Weighted residual factors for all reflections included in the refinement: 0.1397
• Goodness-of-fit parameter for all reflections included in the refinement: 1.142
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No