Information card for entry 7228794

Structure parameters

• Formula: C11 H8 Cl N5
• Calculated formula: C11 H8 Cl N5
• SMILES: Clc1ncnc2n(cnc12)Cc1ncccc1
• 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: 4.1206 ± 0.0001 Å
• b: 12.0535 ± 0.0004 Å
• c: 21.2191 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1053.9 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0428
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0772
• Weighted residual factors for all reflections included in the refinement: 0.0806
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No