Information card for entry 7212176

Structure parameters

• Common name: 7-benzyl-6-chloropurine
• Formula: C12 H9 Cl N4
• Calculated formula: C12 H9 Cl N4
• SMILES: Clc1ncnc2c1n(cn2)Cc1ccccc1
• Title of publication: Understanding the NMR chemical shifts for 6-halopurines: role of structure, solvent and relativistic effects.
• Authors of publication: Standara, Stanislav; Malináková, Katerina; Marek, Radek; Marek, Jaromír; Hocek, Michal; Vaara, Juha; Straka, Michal
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 19
• Pages of publication: 5126 - 5139
• a: 14.719 ± 0.0014 Å
• b: 4.9706 ± 0.0004 Å
• c: 15.8872 ± 0.0015 Å
• α: 90°
• β: 111.317 ± 0.011°
• γ: 90°
• Cell volume: 1082.82 ± 0.19 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0572
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.1432
• Weighted residual factors for all reflections included in the refinement: 0.1509
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No