Information card for entry 2017313

Structure parameters

• Chemical name: 1,5:3,7-dimethano-1,3,5,7-benzotetrazonine‒hydroquinone (2/1)
• Formula: C14 H17 N4 O
• Calculated formula: C28 H34 N8 O2
• SMILES: c1ccc2c(c1)N1CN3CN2CN(C1)C3.c1ccc2c(c1)N1CN3CN2CN(C1)C3.Oc1ccc(cc1)O
• Title of publication: The solid-state 2:1 molecular complex of 1,5:3,7-dimethano-1,3,5,7-benzotetrazonine with hydroquinone
• Authors of publication: Rivera, Augusto; Guevara-Pulido, James; Sadat-Bernal, John; Ríos-Motta, Jaime; Zaragoza, Guillermo
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 9
• Pages of publication: o435 - o437
• a: 6.6421 ± 0.0004 Å
• b: 5.9519 ± 0.0003 Å
• c: 31.516 ± 0.0018 Å
• α: 90°
• β: 90.687 ± 0.003°
• γ: 90°
• Cell volume: 1245.84 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0775
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.1088
• Weighted residual factors for all reflections included in the refinement: 0.1205
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes