Information card for entry 7150429

Structure parameters

• Common name: 1,2-bis(2'-methyl-5'-((((R)-1-phenylethyl)amino)carbonyl)- thien-3'-yl)-perfluorocyclopentene
• Chemical name: 1,2-bis(2'-methyl-5'-{[((R)-1-phenylethyl)amino]carbonyl}-thien-3'-yl)- perfluorocyclopentene
• Formula: C33 H28 F6 N2 O2 S2
• Calculated formula: C33 H28 F6 N2 O2 S2
• SMILES: s1c(C(=O)N[C@@H](c2ccccc2)C)cc(c1C)C1=C(c2cc(sc2C)C(=O)N[C@@H](c2ccccc2)C)C(F)(F)C(F)(F)C1(F)F
• Title of publication: Diastereoselective cyclization of a dithienylethene switch through single crystal confinement.
• Authors of publication: Uchida, Kingo; Walko, Martin; de Jong, Jaap J. D.; Sukata, Shin-ichiro; Kobatake, Seiya; Meetsma, Auke; van Esch, Jan; Feringa, Ben L.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2006
• Journal volume: 4
• Journal issue: 6
• Pages of publication: 1002 - 1006
• a: 12.358 ± 0.001 Å
• b: 14.623 ± 0.001 Å
• c: 19.349 ± 0.002 Å
• α: 90°
• β: 106.678 ± 0.001°
• γ: 90°
• Cell volume: 3349.5 ± 0.5 ų
• Cell temperature: 170 ± 1 K
• Ambient diffraction temperature: 170 ± 1 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0948
• Residual factor for significantly intense reflections: 0.0667
• Weighted residual factors for significantly intense reflections: 0.1546
• Weighted residual factors for all reflections included in the refinement: 0.17
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No