Information card for entry 7062862

Structure parameters

• Chemical name: 1,3-dimethyl-8-(8'-quinolinyl)azaxanthine
• Formula: C15 H12 N6 O2
• Calculated formula: C15 H12 N6 O2
• Title of publication: Atropisomers and a copper(ii) complex derived from 1,3-dimethyl-5-(8′-quinolinylazo)-6-aminouracil: structures, magnetism and biological properties
• Authors of publication: Nandi, Nishithendu Bikash; Das, Nishan; Ghanta, Susanta; Puzari, Krishti Rekha; Dutta, Pranab; Kłak, Julia; Sieroń, Lesław; Maniukiewicz, Waldemar; Misra, Tarun Kumar
• Journal of publication: New Journal of Chemistry
• Year of publication: 2023
• Journal volume: 47
• Journal issue: 47
• Pages of publication: 21633 - 21647
• a: 7.4288 ± 0.0001 Å
• b: 7.2604 ± 0.0001 Å
• c: 12.4596 ± 0.0001 Å
• α: 90°
• β: 99.035 ± 0.001°
• γ: 90°
• Cell volume: 663.684 ± 0.014 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0211
• Residual factor for significantly intense reflections: 0.0211
• Weighted residual factors for significantly intense reflections: 0.0557
• Weighted residual factors for all reflections included in the refinement: 0.0558
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No