Information card for entry 7228796

Structure parameters

• Formula: C16 H18 Cl4 Cu N8
• Calculated formula: C16 H18 Cl4 Cu N8
• SMILES: [Cu](Cl)(Cl)([n]1c2c(n(CCC)c1)ncnc2Cl)[n]1cn(c2ncnc(Cl)c12)CCC
• 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: 14.861 ± 0.008 Å
• b: 14.801 ± 0.008 Å
• c: 10.073 ± 0.005 Å
• α: 90°
• β: 107.679 ± 0.009°
• γ: 90°
• Cell volume: 2111 ± 1.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0458
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.0961
• Weighted residual factors for all reflections included in the refinement: 0.1033
• Goodness-of-fit parameter for all reflections included in the refinement: 0.95
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No