Information card for entry 4106607

Structure parameters

• Formula: C27 H21 N4 O0.5
• Calculated formula: C27 H20 N4 O0.5
• SMILES: c1(c2ccc3ccccc3c2n2c3ccccc3n(c12)C)c1nc2ccccc2n1C.O
• Title of publication: Charge Delocalization and Enhanced Acidity in Tricationic Superelectrophiles
• Authors of publication: Rajasekhar Reddy Naredla; Chong Zheng; Sten O. Nilsson Lill; Douglas A. Klumpp
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 13169 - 13175
• a: 9.9836 ± 0.001 Å
• b: 23.795 ± 0.002 Å
• c: 17.0104 ± 0.0016 Å
• α: 90°
• β: 92.051 ± 0.002°
• γ: 90°
• Cell volume: 4038.4 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.09
• Residual factor for significantly intense reflections: 0.077
• Weighted residual factors for significantly intense reflections: 0.2311
• Weighted residual factors for all reflections included in the refinement: 0.2482
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No