Information card for entry 7108964

Structure parameters

• Formula: C23 H19 N3 O5
• Calculated formula: C23 H19 N3 O5
• SMILES: n1cccc2c3c(c4cccnc4c12)OC(c1ccc(O)cc1)C(=N3)C(=O)OC.OC
• Title of publication: A new phenanthroline-oxazine ligand: synthesis, coordination chemistry and atypical DNA binding interaction
• Authors of publication: Malachy McCann; John McGinley; Kaijie Ni; Mark O'Connor; Kevin Kavanagh; Vickie McKee; John Colleran; Michael Devereux; Nicholas Gathergood; Niall Barron; Andreea Prisecaru; Andrew Kellett
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 2341
• a: 10.2862 ± 0.0008 Å
• b: 20.0798 ± 0.0016 Å
• c: 9.6427 ± 0.0008 Å
• α: 90°
• β: 90.155 ± 0.001°
• γ: 90°
• Cell volume: 1991.6 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0551
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.1061
• Weighted residual factors for all reflections included in the refinement: 0.115
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No