Information card for entry 4032003

Structure parameters

• Formula: C26 H21 Br Cl N3 O4
• Calculated formula: C26 H21 Br Cl N3 O4
• SMILES: Brc1c([NH+](C)C)c2c3nc(nc(c3ccc2cc1)c1ccccc1)c1ccccc1.Cl(=O)(=O)(=O)[O-]
• Title of publication: 10-Dimethylamino Derivatives of Benzo[h]quinoline and Benzo[h]quinazolines: Fluorescent Proton Sponge Analogues with Opposed peri-NMe2/-N═ Groups. How to Distinguish between Proton Sponges and Pseudo-Proton Sponges.
• Authors of publication: Pozharskii, Alexander F.; Ozeryanskii, Valery A.; Mikshiev, Vladimir Y.; Antonov, Alexander S.; Chernyshev, Anatoly V.; Metelitsa, Anatoly V.; Borodkin, Gennady S.; Fedik, Nikita S.; Dyablo, Olga V.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 13
• Pages of publication: 5574 - 5587
• a: 9.3748 ± 0.001 Å
• b: 14.9234 ± 0.0016 Å
• c: 17.0073 ± 0.0018 Å
• α: 90°
• β: 105.626 ± 0.002°
• γ: 90°
• Cell volume: 2291.4 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• 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: 0.0891
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.0861
• Weighted residual factors for all reflections included in the refinement: 0.0996
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No