Information card for entry 1547279

Structure parameters

• Common name: Metformin acetate
• Formula: C6 H15 N5 O2
• Calculated formula: C6 H15 N5 O2
• SMILES: NC(=NC(=[NH2+])N(C)C)N.O=C([O-])C
• Title of publication: Metformin, an Anthropogenic Contaminant of Seidlitzia rosmarinus Collected in a Desert Region near the Gulf of Aqaba, Sinai Peninsula.
• Authors of publication: Hassan, Ahmed R.; El-Kousy, Salah M; El-Toumy, Sayed A; Frydenvang, Karla; Tung, Truong Thanh; Olsen, Jesper; Nielsen, John; Christensen, Søren Brøgger
• Journal of publication: Journal of natural products
• Year of publication: 2017
• Journal volume: 80
• Journal issue: 10
• Pages of publication: 2830 - 2834
• a: 9.826 ± 0.0006 Å
• b: 8.8711 ± 0.0007 Å
• c: 10.6841 ± 0.0007 Å
• α: 90°
• β: 90.834 ± 0.003°
• γ: 90°
• Cell volume: 931.21 ± 0.11 ų
• Cell temperature: 123 ± 1 K
• Ambient diffraction temperature: 123 ± 1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0799
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.1082
• Weighted residual factors for all reflections included in the refinement: 0.1208
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No