Information card for entry 7050306

Structure parameters

• Chemical name: 3,3',5,5'-Tetramethyl-4,4'-bipyrazolyl 2:1 adduct with Floroglucine, Monohydrate
• Formula: C26 H36 N8 O4
• Calculated formula: C26 H36 N8 O4
• SMILES: Oc1cc(O)cc(O)c1.O.[nH]1nc(c(c1C)c1c(n[nH]c1C)C)C.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: 29.564 ± 0.003 Å
• b: 46.197 ± 0.006 Å
• c: 8.5541 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 11683 ± 2 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 4
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0549
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.1057
• Weighted residual factors for all reflections included in the refinement: 0.111
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No