Information card for entry 1540635

Structure parameters

• Formula: C48 H54 Br2 N4 O10 S2
• Calculated formula: C48 H54 Br2 N4 O10 S2
• SMILES: S(Cc1n(c2c(c1C(=O)OCC)c(c(O)c(Br)c2)C[NH+](C)C)C)c1ccccc1.S(Cc1n(c2c(c1C(=O)OCC)c(c(O)c(Br)c2)C[NH+](C)C)C)c1ccccc1.[O-]C(=O)/C=C/C(=O)[O-]
• Title of publication: Role ofWater Molecules to the Electronic States of M-DNA
• Authors of publication: Mizoguchi, Kenji; Sakamoto, Hirokazu
• Journal of publication: Crystals
• Year of publication: 2015
• Journal volume: 5
• Journal issue: 4
• Pages of publication: 475
• a: 15.9728 ± 0.0012 Å
• b: 14.008 ± 0.001 Å
• c: 22.8933 ± 0.0017 Å
• α: 90°
• β: 109.716 ± 0.001°
• γ: 90°
• Cell volume: 4822 ± 0.6 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0507
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for significantly intense reflections: 0.0715
• Weighted residual factors for all reflections included in the refinement: 0.0786
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No