Information card for entry 7117146

Structure parameters

• Common name: DDJS-60
• Formula: C22 H17 N
• Calculated formula: C22 H17 N
• SMILES: c1(c2ccccc2cc2ccccc12)/C=N/Cc1ccccc1
• Title of publication: Ratiometric sensing of lysine through the formation of the pyrene excimer: experimental and computational studies
• Authors of publication: Sisir Lohar; Damir A. Safin; Archya Sengupta; Ansuman Chattopadhyay; Jesus Sanmartin Matalobos; Maria G. Babashkina; Koen Robeyns; Mariusz P. Mitoraj; Piotr Kubisiak; Yann Garcia; Debasis Das
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 8536
• a: 4.2713 ± 0.0012 Å
• b: 14.11 ± 0.004 Å
• c: 25.725 ± 0.007 Å
• α: 90°
• β: 91.832 ± 0.005°
• γ: 90°
• Cell volume: 1549.6 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• 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: 0.071
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.107
• Weighted residual factors for all reflections included in the refinement: 0.12
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No