Information card for entry 7103152

Structure parameters

• Common name: Diol-2HSA@280k-325-1min-exposure
• Formula: C42 H38 O6
• Calculated formula: C42 H38 O6
• SMILES: c1c(cccc1)C(c1ccccc1)(O)C#CC#CC(c1ccccc1)(c1ccccc1)O.O=C(C1C(C(C(=O)O)C1/C=C/C)/C=C/C)O
• Title of publication: Competitive isomerization and dimerization in co-crystals of 1,1,6,6-tetraphenyl-2,4-hexadiyne-1,6-diol and sorbic acid: a new look at stereochemical requirements for [2+2] dimerization.
• Authors of publication: Zheng, Shao-Liang; Pham, Oanh; Vande Velde, Christophe M L; Gembicky, Milan; Coppens, Philip
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2008
• Journal issue: 22
• Pages of publication: 2538 - 2540
• a: 8.6677 ± 0.0003 Å
• b: 9.9558 ± 0.0004 Å
• c: 11.1736 ± 0.0004 Å
• α: 92.263 ± 0.001°
• β: 110.567 ± 0.001°
• γ: 107.697 ± 0.002°
• Cell volume: 848.39 ± 0.06 ų
• Cell temperature: 280 ± 2 K
• Ambient diffraction temperature: 280 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0729
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.0967
• Weighted residual factors for all reflections included in the refinement: 0.1106
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No