Information card for entry 7228798

Structure parameters

• Common name: 9-benzyl 6-chloro purine
• Formula: C12 H9 Cl N4
• Calculated formula: C12 H9 Cl N4
• SMILES: Clc1ncnc2n(Cc3ccccc3)cnc12
• 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: 4.8996 ± 0.0008 Å
• b: 24.168 ± 0.004 Å
• c: 9.3291 ± 0.0015 Å
• α: 90°
• β: 93.474 ± 0.003°
• γ: 90°
• Cell volume: 1102.7 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.082
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for significantly intense reflections: 0.1519
• Weighted residual factors for all reflections included in the refinement: 0.2173
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No