Information card for entry 7050304

Structure parameters

• Chemical name: 3,3',5,5'-tetramethyl-4,4'-bipyrazole 1:1 adduct with hydroquinone
• Formula: C16 H20 N4 O2
• Calculated formula: C16 H20 N4 O2
• SMILES: Oc1ccc(O)cc1.n1[nH]c(c(c1C)c1c(n[nH]c1C)C)C
• 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: 7.3717 ± 0.0007 Å
• b: 14.1921 ± 0.0014 Å
• c: 16.4357 ± 0.0016 Å
• α: 98.782 ± 0.002°
• β: 94.46 ± 0.002°
• γ: 103.055 ± 0.002°
• Cell volume: 1644.1 ± 0.3 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 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: 0.0891
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for significantly intense reflections: 0.1345
• Weighted residual factors for all reflections included in the refinement: 0.1514
• Goodness-of-fit parameter for all reflections included in the refinement: 0.946
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No