Information card for entry 2017551

Structure parameters

• Chemical name: <i>p</i>-phenylenedimamine dihydrate
• Formula: C6 H12 N2 O2
• Calculated formula: C6 H12 N2 O2
• SMILES: Nc1ccc(cc1)N.O.O
• Title of publication: <i>p</i>-Phenylenediamine and its dihydrate: two-dimensional isomorphism and mechanism of the dehydration process, and N—H···N and N—H···π interactions
• Authors of publication: Czapik, Agnieszka; Konowalska, Hanna; Gdaniec, Maria
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 3
• Pages of publication: o128 - o132
• a: 8.8599 ± 0.0008 Å
• b: 15.0248 ± 0.0014 Å
• c: 5.8952 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 784.76 ± 0.11 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 4
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0442
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for significantly intense reflections: 0.0791
• Weighted residual factors for all reflections included in the refinement: 0.0859
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes