Information card for entry 7244080

Structure parameters

• Formula: C16 H11 Cl2 N O5
• Calculated formula: C16 H11 Cl2 N O5
• SMILES: ClC1=C([O-])C(=C(Cl)C(=O)C1=O)O.Oc1c2[nH+]c(ccc2ccc1)C
• Title of publication: Exploring the charge transfer dynamics of hydrogen bonded crystals of 2-methyl-8-quinolinol and chloranilic acid: synthesis, spectrophotometric, single-crystal, DFT/PCM analysis, antimicrobial, and DNA binding studies
• Authors of publication: Manojkumar, Palnati; Harilal,; Mahipal, Varukolu; Suresh, Gangadhari; Venkatesh, Nampally; Ramesh, Macha; Parthasarathy, Tigulla
• Journal of publication: RSC Advances
• Year of publication: 2021
• Journal volume: 11
• Journal issue: 63
• Pages of publication: 39994 - 40010
• a: 22.9722 ± 0.0006 Å
• b: 13.0888 ± 0.0003 Å
• c: 5.093 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1531.36 ± 0.06 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0493
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.1043
• Weighted residual factors for all reflections included in the refinement: 0.1128
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No