Information card for entry 7152781

Structure parameters

• Formula: C60 H69 B N20 Na O5
• Calculated formula: C60 H69 B N20 Na O5
• SMILES: [B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.c1(nc2c(c([nH]1)=[O][Na]([O]=c1[nH]c(nc3c1ncn3C(C)C)N)([O]=c1[nH]c(nc3c1ncn3C(C)C)N)([O]=c1[nH]c(nc3c1ncn3C(C)C)N)[O](CC)CC)ncn2C(C)C)N
• 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: 35.482 ± 0.004 Å
• b: 10.0503 ± 0.0011 Å
• c: 35.888 ± 0.004 Å
• α: 90°
• β: 108.396 ± 0.001°
• γ: 90°
• Cell volume: 12144 ± 2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1615
• Residual factor for significantly intense reflections: 0.1217
• Weighted residual factors for significantly intense reflections: 0.3335
• Weighted residual factors for all reflections included in the refinement: 0.3742
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No