Information card for entry 7228797

Structure parameters

• Formula: C8 H9 Cl N4
• Calculated formula: C8 H9 Cl N4
• SMILES: Clc1ncnc2n(cnc12)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: 15.6 ± 0.01 Å
• b: 6.591 ± 0.006 Å
• c: 16.8 ± 0.01 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1727 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0652
• Residual factor for significantly intense reflections: 0.0519
• Weighted residual factors for significantly intense reflections: 0.1319
• Weighted residual factors for all reflections included in the refinement: 0.1437
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No