Information card for entry 7223200

Structure parameters

• Common name: pt_GCl
• Chemical name: 6-Chloro-9-penyl-purin-2-amine
• Formula: C20 H28 Cl2 N10
• Calculated formula: C20 H28 Cl2 N10
• SMILES: Clc1nc(nc2n(cnc12)CCCCC)N
• Title of publication: Hydrogen-bonding networks of purine derivatives and their bilayers for guest intercalation
• Authors of publication: Jang, Yoona; Yoo, Seo Yeon; Gu, Hye Rin; Lee, Yu Jin; Cha, Young Shin; You, Laekyeong; Noh, Kyungkyou; Kim, Jaheon
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 1
• Pages of publication: 62
• a: 15.078 ± 0.003 Å
• b: 15.132 ± 0.003 Å
• c: 21.864 ± 0.004 Å
• α: 81.61 ± 0.03°
• β: 80.08 ± 0.03°
• γ: 89.95 ± 0.03°
• Cell volume: 4859.8 ± 1.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2303
• Residual factor for significantly intense reflections: 0.1411
• Weighted residual factors for significantly intense reflections: 0.3251
• Weighted residual factors for all reflections included in the refinement: 0.3679
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No