Information card for entry 7221870

Structure parameters

• Formula: C39 H39 N O2
• Calculated formula: C39 H39 N O2
• SMILES: [C@@H]12[C@H]3CC[C@@H]([C@@H]1c1ccccc1C2=C1c2cc(c(cc2CN(Cc2ccccc2)[C@H]1c1ccc(cc1)C)OC)OC)C3.[C@H]12[C@@H]3CC[C@H]([C@H]1c1ccccc1C2=C1c2cc(c(cc2CN(Cc2ccccc2)[C@@H]1c1ccc(cc1)C)OC)OC)C3
• Title of publication: Synthesis of tetra-substituted olefins via annulation by Pd-catalyzed carbopalladation/C-H activation and solid state fluorescence properties
• Authors of publication: Naveen, Kanagaraj; Avanashiappan, Nandakumar; Paramasivan Thirumalai, Perumal
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 10.6305 ± 0.0006 Å
• b: 11.4052 ± 0.0007 Å
• c: 14.0678 ± 0.0009 Å
• α: 97.221 ± 0.004°
• β: 111.326 ± 0.004°
• γ: 102.377 ± 0.004°
• Cell volume: 1512.53 ± 0.17 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.118
• Residual factor for significantly intense reflections: 0.0554
• Weighted residual factors for significantly intense reflections: 0.138
• Weighted residual factors for all reflections included in the refinement: 0.1787
• Goodness-of-fit parameter for all reflections included in the refinement: 0.987
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No