Information card for entry 4028266

Structure parameters

• Formula: C39 H27 N3 O5
• Calculated formula: C39 H27 N3 O5
• SMILES: O=C1[C@@]2([C@H]3C(=O)N(C(=O)[C@H]3[C@]1(c1c2c2cccnc2c2ncccc12)C)c1c(Oc2ccccc2)cccc1Oc1ccccc1)C.O=C1[C@]2([C@@H]3C(=O)N(C(=O)[C@@H]3[C@@]1(c1c2c2cccnc2c2ncccc12)C)c1c(Oc2ccccc2)cccc1Oc1ccccc1)C
• Title of publication: Comprehensive Experimental Study of N-Heterocyclic π-Stacking Interactions of Neutral and Cationic Pyridines
• Authors of publication: Ping Li; Chen Zhao; Mark D. Smith; Ken D. Shimizu
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 5303 - 5313
• a: 13.4642 ± 0.001 Å
• b: 12.4255 ± 0.0009 Å
• c: 18.3069 ± 0.0013 Å
• α: 90°
• β: 108.092 ± 0.0018°
• γ: 90°
• Cell volume: 2911.3 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.075
• Residual factor for significantly intense reflections: 0.0553
• Weighted residual factors for significantly intense reflections: 0.1177
• Weighted residual factors for all reflections included in the refinement: 0.1267
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No