Information card for entry 2222538

Structure parameters

• Chemical name: 1,2-Bis(1<i>H</i>-pyrrol-2-ylmethylene)diazane monohydrate
• Formula: C10 H12 N4 O
• Calculated formula: C10 H12 N4 O
• SMILES: c1ccc([nH]1)C=NN=Cc1ccc[nH]1.O
• Title of publication: 1,2-Bis(1<i>H</i>-pyrrol-2-ylmethylene)diazane monohydrate
• Authors of publication: Yan, Lin; Zhao, Hong; Chen, Chun-Ling
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 8
• Pages of publication: o1787
• a: 12.006 ± 0.004 Å
• b: 6.5806 ± 0.0019 Å
• c: 6.914 ± 0.002 Å
• α: 90°
• β: 105.253 ± 0.006°
• γ: 90°
• Cell volume: 527 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.0914
• Residual factor for significantly intense reflections: 0.0652
• Weighted residual factors for significantly intense reflections: 0.1813
• Weighted residual factors for all reflections included in the refinement: 0.1913
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes