Information card for entry 7000862

Structure parameters

• Formula: C19 H16 Cl2 N4 O2
• Calculated formula: C19 H16 Cl2 N4 O2
• SMILES: n1cccc2ccc3ccc(nc3c12)C(=O)Nc1ncccc1.C(Cl)Cl.O
• Title of publication: Effect of metal coordination on the interaction of substituted phenanthroline and pyridine ligands with quadruplex DNA
• Authors of publication: Reed, Julie E.; White, Andrew J. P.; Neidle, Stephen; Vilar, Ramón
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 14
• Pages of publication: 2558 - 2568
• a: 9.0384 ± 0.0003 Å
• b: 9.287 ± 0.0003 Å
• c: 10.8833 ± 0.0003 Å
• α: 95.453 ± 0.002°
• β: 96.174 ± 0.002°
• γ: 97.091 ± 0.001°
• Cell volume: 895.85 ± 0.05 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0608
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.0982
• Weighted residual factors for all reflections included in the refinement: 0.1046
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No