Information card for entry 7122536

Structure parameters

• Common name: Knoevengel prod hemihydrate
• Formula: C12 H11 N2 O5.5
• Calculated formula: C12 H10.83 N2 O5.5
• Title of publication: Mechanochemical carbon-carbon bond formation that proceeds via a cocrystal intermediate.
• Authors of publication: Lukin, Stipe; Tireli, Martina; Lončarić, Ivor; Barišić, Dajana; Šket, PrimoŽ; Vrsaljko, Domagoj; di Michiel, Marco; Plavec, Janez; UŽarević, Krunoslav; Halasz, Ivan
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2018
• Journal volume: 54
• Journal issue: 94
• Pages of publication: 13216 - 13219
• a: 14.148 ± 0.004 Å
• b: 14.7902 ± 0.0014 Å
• c: 12.1137 ± 0.0016 Å
• α: 90°
• β: 115.972 ± 0.015°
• γ: 90°
• Cell volume: 2278.8 ± 0.8 ų
• Cell temperature: 126.3 ± 0.6 K
• Ambient diffraction temperature: 126.3 ± 0.6 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1466
• Residual factor for significantly intense reflections: 0.0784
• Weighted residual factors for significantly intense reflections: 0.1808
• Weighted residual factors for all reflections included in the refinement: 0.2288
• Goodness-of-fit parameter for all reflections included in the refinement: 0.989
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No