Information card for entry 7217998

Structure parameters

• Chemical name: bis-1,2,3-Triamino-2,4,6-triazinium ethylenetriaminetetraacetate diaqua
• Formula: C16 H32 N14 O10
• Calculated formula: C16 H32 N14 O10
• SMILES: c1(nc([nH+]c(n1)N)N)N.[O-]C(=O)C[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])CC(=O)[O-].O.c1(nc([nH+]c(n1)N)N)N.O
• Title of publication: The influence of hydrogen bonding on the planar arrangement of melamine in crystal structures of its solvates, cocrystals and salts
• Authors of publication: Vella-Zarb, Liana; Braga, Dario; Guy Orpen, A.; Baisch, Ulrich
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 35
• Pages of publication: 8147
• a: 7.0884 ± 0.0003 Å
• b: 7.715 ± 0.0002 Å
• c: 11.634 ± 0.0005 Å
• α: 80.755 ± 0.003°
• β: 78.037 ± 0.004°
• γ: 83.455 ± 0.003°
• Cell volume: 612.18 ± 0.04 ų
• Cell temperature: 296.15 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0655
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.0832
• Weighted residual factors for all reflections included in the refinement: 0.0892
• Goodness-of-fit parameter for all reflections included in the refinement: 0.897
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7216829
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No