Information card for entry 7050303

Structure parameters

• Chemical name: 3,3',5,5'-tetramethyl-4,4'-bipyrazole 1:2 adduct with phenol
• Formula: C22 H26 N4 O2
• Calculated formula: C22 H26 N4 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: 19.065 ± 0.002 Å
• b: 14.725 ± 0.002 Å
• c: 8.583 ± 0.001 Å
• α: 90°
• β: 114.8 ± 0.02°
• γ: 90°
• Cell volume: 2187.3 ± 0.6 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0481
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.1196
• Weighted residual factors for all reflections included in the refinement: 0.1258
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No