Information card for entry 7223199

Structure parameters

• Common name: pr_GCl
• Chemical name: 6-Chloro-9-propyl-purin-2-amine
• Formula: C8 H10 Cl N5
• Calculated formula: C8 H10 Cl N5
• SMILES: c1(c2c(nc(n1)N)n(cn2)CCC)Cl
• 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: 14.916 ± 0.007 Å
• b: 14.964 ± 0.007 Å
• c: 15.309 ± 0.007 Å
• α: 64.365 ± 0.008°
• β: 89.997 ± 0.008°
• γ: 62.904 ± 0.009°
• Cell volume: 2659 ± 2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.1766
• Residual factor for significantly intense reflections: 0.0989
• Weighted residual factors for significantly intense reflections: 0.2552
• Weighted residual factors for all reflections included in the refinement: 0.3053
• Goodness-of-fit parameter for all reflections included in the refinement: 0.865
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No