Information card for entry 8106890

Structure parameters

• Chemical name: (E)-4-(2-(4-(diethylamino)phenyl)diazen-1-ium-1-yl)benzenesulfonate monohydrate
• Formula: C16 H21 N3 O4 S
• Calculated formula: C16 H21 N3 O4 S
• Title of publication: Crystal structure of (E)-4-(2-(4-(diethylamino)phenyl)diazen-1-ium-1-yl)benzenesulfonate monohydrate
• Authors of publication: Oh, In-Hwan; Park, Seong-Hun
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2016
• Journal volume: 231
• Journal issue: 2
• Pages of publication: 409 - 410
• a: 8.402 ± 0.002 Å
• b: 9.035 ± 0.002 Å
• c: 11.692 ± 0.003 Å
• α: 102.382 ± 0.004°
• β: 109.303 ± 0.004°
• γ: 97.122 ± 0.004°
• Cell volume: 799.7 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0552
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.1078
• Weighted residual factors for all reflections included in the refinement: 0.1172
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No