Information card for entry 8106643

Structure parameters

• Chemical name: 2-[(aminoiminomethyl)amino]ethylcarbamic acid, inner salt
• Formula: C4 H10 N4 O2
• Calculated formula: C4 H10 N4 O2
• SMILES: [O-]C(=O)NCCNC(=[NH2+])N
• Title of publication: The crystal structure of the inner salt of 2-[(aminoiminomethyl)amino]ethylcarbamic acid [systematic name: (2-((diaminomethylene)ammonio)ethyl)carbamate], C4H10N4O2
• Authors of publication: Matulková, Irena; Charvátová, Hana; Císařová, Ivana; Štěpnička, Petr
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2017
• Journal volume: 232
• Journal issue: 4
• Pages of publication: 685 - 687
• a: 5.4922 ± 0.0003 Å
• b: 7.4024 ± 0.0005 Å
• c: 17.5083 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 711.81 ± 0.07 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0522
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.0873
• Weighted residual factors for all reflections included in the refinement: 0.0923
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No