Information card for entry 2230770

Structure parameters

• Chemical name: 2,5-Bis[(3-hydroxypropyl)amino]-1,4-benzoquinone monohydrate
• Formula: C12 H20 N2 O5
• Calculated formula: C12 H20 N2 O5
• SMILES: N(C1=CC(=O)C(=CC1=O)NCCCO)CCCO.O
• Title of publication: 2,5-Bis[(3-hydroxypropyl)amino]-1,4-benzoquinone monohydrate
• Authors of publication: Wang, Jian; Liu, Weiwei; Guan, Tongwei; Yin, Fujun; Sun, Yuxi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 7
• Pages of publication: o1632
• a: 4.9272 ± 0.0008 Å
• b: 11.673 ± 0.002 Å
• c: 11.933 ± 0.002 Å
• α: 82.104 ± 0.002°
• β: 87.994 ± 0.002°
• γ: 80.849 ± 0.002°
• Cell volume: 671.11 ± 0.19 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0696
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.1021
• Weighted residual factors for all reflections included in the refinement: 0.1158
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes