Information card for entry 4028263

Structure parameters

• Formula: C35 H25 N O4
• Calculated formula: C35 H25 N O4
• SMILES: O=C1[C@@]2([C@H]3C(=O)N(C(=O)[C@H]3[C@]1(c1c2c2ccccc2c2ccccc12)C)c1c(Oc2ccccc2)cccc1)C.O=C1[C@]2([C@@H]3C(=O)N(C(=O)[C@@H]3[C@@]1(c1c2c2ccccc2c2ccccc12)C)c1c(Oc2ccccc2)cccc1)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: 9.3073 ± 0.001 Å
• b: 12.0801 ± 0.0012 Å
• c: 12.4086 ± 0.0013 Å
• α: 67.295 ± 0.002°
• β: 81.595 ± 0.002°
• γ: 77.51 ± 0.002°
• Cell volume: 1253.5 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0585
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.1082
• Weighted residual factors for all reflections included in the refinement: 0.1145
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No