Information card for entry 7107196

Structure parameters

• Formula: C18 H29 B10 N O4
• Calculated formula: C18 H29 B10 N O4
• SMILES: [BH]1234[BH]567[BH]89%10[BH]%11%12%13[BH]%141([BH]1%152[BH]235[BH]368[BH]59%11[BH]%12%141[CH]%15235)[C]47%10%13[C@H](c1ccncc1)OC(=O)[C@]12CC[C@@](C(=O)O2)(C1(C)C)C
• Title of publication: A Ternary Supramolecular System Containing a Boronated DNA-Metallointercalator, b-Cyclodextrin and the Hexanucleotide d(GTCGAC)₂
• Authors of publication: H. Y. Vincent Ching; Damian P. Buck; Mohan Bhadbhade; J. Grant Collins; Louis M. Rendina
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 880
• a: 6.5549 ± 0.0011 Å
• b: 11.7027 ± 0.0019 Å
• c: 31.294 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2400.6 ± 0.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0469
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.0905
• Weighted residual factors for all reflections included in the refinement: 0.0943
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No