Information card for entry 7103153

Structure parameters

• Common name: Diol-2HSA@90k-before-325nm-exposure
• Formula: C42 H38 O6
• Calculated formula: C42 H38 O6
• SMILES: c1c(cccc1)C(c1ccccc1)(O)C#CC#CC(c1ccccc1)(c1ccccc1)O.O=C(O)/C=C/C=C/C.O=C(O)/C=C/C=C/C
• 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: 8.587 ± 0.0003 Å
• b: 9.6052 ± 0.0002 Å
• c: 11.3407 ± 0.0001 Å
• α: 90.0309 ± 0.0006°
• β: 109.791 ± 0.0009°
• γ: 105.45 ± 0.0008°
• Cell volume: 844.07 ± 0.04 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 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: 0.0339
• Residual factor for significantly intense reflections: 0.0314
• Weighted residual factors for significantly intense reflections: 0.078
• Weighted residual factors for all reflections included in the refinement: 0.0799
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No