Information card for entry 7050302

Structure parameters

• Chemical name: 3,5-dimetylpyrazole 1:1 adduct with hydroquinone
• Formula: C11 H14 N2 O2
• Calculated formula: C11 H14 N2 O2
• Title of publication: Cooperative association of pyrazoles and phenols: A versatile binary systemElectronic supplementary information (ESI) available: Details for crystal structure determination and refinement and geometry of hydrogen bonding in structures. See http://www.rsc.org/suppdata/nj/b3/b317104c/
• Authors of publication: Boldog, Ishtvan; Rusanov, Eduard B.; Sieler, Joachim; Domasevitch, Konstantin V.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2004
• Journal volume: 28
• Journal issue: 6
• Pages of publication: 756
• a: 11.901 ± 0.002 Å
• b: 9.9022 ± 0.0019 Å
• c: 18.667 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2199.8 ± 0.7 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0444
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.0912
• Weighted residual factors for all reflections included in the refinement: 0.096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No