Information card for entry 7205837

Structure parameters

• Common name: Bis_1H-1,2,4-TriazoleSuccinic_Acid
• Formula: C8 H12 N6 O4
• Calculated formula: C8 H12 N6 O4
• SMILES: c1n[nH]cn1.OC(=O)CCC(=O)O.c1n[nH]cn1
• Title of publication: Structure and molecular dynamics of bis-1H-1,2,4-triazole succinic acid complex crystals
• Authors of publication: Pogorzelec-Glaser, Katarzyna; Pietraszko, Adam; Baran, Jan; Hilczer, Bożena; Małecki, Jerzy; Połomska, Maria; Ławniczak, Paweł
• Journal of publication: CrystEngComm
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 11
• Pages of publication: 3698
• a: 5.269 ± 0.0011 Å
• b: 18.18 ± 0.004 Å
• c: 6.554 ± 0.0013 Å
• α: 90°
• β: 111.89 ± 0.03°
• γ: 90°
• Cell volume: 582.5 ± 0.2 ų
• Cell temperature: 12 ± 2 K
• Ambient diffraction temperature: 12 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0708
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for significantly intense reflections: 0.1091
• Weighted residual factors for all reflections included in the refinement: 0.1146
• Goodness-of-fit parameter for all reflections included in the refinement: 1.134
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No