Information card for entry 7228800

Structure parameters

• Formula: C11 H10 Cl Cu N7 O7
• Calculated formula: C11 H10 Cl Cu N7 O7
• SMILES: [Cu]1([OH2])(ON(=O)=O)(ON(=O)=O)[n]2c3n(Cc4[n]1cccc4)cnc3c(Cl)nc2
• Title of publication: N9 substituent mediated structural tuning of copper–purine complexes: chelate effect and thin film studies
• Authors of publication: Avasthi, Ilesha; Khanna, Shruti; Tripathi, Santosh K.; Verma, Sandeep
• Journal of publication: CrystEngComm
• Year of publication: 2017
• a: 9.3161 ± 0.0007 Å
• b: 26.987 ± 0.002 Å
• c: 13.2722 ± 0.0009 Å
• α: 90°
• β: 101.64 ± 0.001°
• γ: 90°
• Cell volume: 3268.2 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0492
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.0829
• Weighted residual factors for all reflections included in the refinement: 0.0875
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No