Information card for entry 7152778

Structure parameters

• Formula: C8.5 H11.5 Cl1.5 N5 O
• Calculated formula: C8.5 H11.5 Cl1.5 N5 O
• SMILES: c1(nc2c(c(=O)[nH]1)ncn2C(C)C)N.C(Cl)(Cl)Cl
• Title of publication: Quartet formation of a guanine derivative with an isopropyl group: crystal structures of "naked" G-quartets and thermodynamics of G-quartet formation.
• Authors of publication: Inui, Yuji; Shiro, Motoo; Fukuzumi, Shunichi; Kojima, Takahiko
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2013
• Journal volume: 11
• Journal issue: 5
• Pages of publication: 758 - 764
• a: 15.6275 ± 0.0012 Å
• b: 14.9143 ± 0.0011 Å
• c: 20.234 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4716 ± 0.6 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.038
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0941
• Weighted residual factors for all reflections included in the refinement: 0.0967
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No