Information card for entry 1544292

Structure parameters

• Chemical name: Ammonium hydrogen bis[4-(2-phenyl-2<i>H</i>-tetrazol-5-yl)benzoate]
• Formula: C28 H23 N9 O4
• Calculated formula: C28 H23 N9 O4
• SMILES: c1(ccc(cc1)C(=O)O)c1nn(c2ccccc2)nn1.[NH4+].c1(ccccc1)n1nc(c2ccc(cc2)C(=O)[O-])nn1
• Title of publication: Ammonium hydrogen bis[4-(2-phenyl-2<i>H</i>-tetrazol-5-yl)benzoate]
• Authors of publication: Janzen, Daron E.; Lange, Kayla A.; Wollack, James W.
• Journal of publication: IUCrData
• Year of publication: 2016
• Journal volume: 1
• Journal issue: 10
• Pages of publication: x161570
• a: 12.35 ± 0.003 Å
• b: 4.8107 ± 0.0013 Å
• c: 42.812 ± 0.011 Å
• α: 90°
• β: 97.569 ± 0.009°
• γ: 90°
• Cell volume: 2521.4 ± 1.1 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0757
• Residual factor for significantly intense reflections: 0.0596
• Weighted residual factors for significantly intense reflections: 0.1232
• Weighted residual factors for all reflections included in the refinement: 0.1283
• Goodness-of-fit parameter for all reflections included in the refinement: 1.185
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes