Information card for entry 7206598

Structure parameters

• Common name: CDPA-DMAP
• Formula: C29 H26 N4 O2
• Calculated formula: C29 H26 N4 O2
• SMILES: [nH+]1ccc(N(C)C)cc1.O=C([O-])C(=C\c1ccc(N(c2ccccc2)c2ccccc2)cc1)\C#N
• Title of publication: Supramolecular luminescent system based on 2-cyano-3(4-(diphenylamino)phenyl) acrylic acid: Chiral luminescent host for selective CH3CN sensor
• Authors of publication: Anthony, Savarimuthu Philip; Delaney, Colm; Varughese, Sunil; Wang, Longsheng; Draper, Sylvia M.
• Journal of publication: CrystEngComm
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 22
• Pages of publication: 6706
• a: 7.6459 ± 0.0015 Å
• b: 27.929 ± 0.006 Å
• c: 11.311 ± 0.002 Å
• α: 90°
• β: 91.84 ± 0.03°
• γ: 90°
• Cell volume: 2414.1 ± 0.8 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.0697
• Residual factor for significantly intense reflections: 0.0555
• Weighted residual factors for significantly intense reflections: 0.1498
• Weighted residual factors for all reflections included in the refinement: 0.1637
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No