Information card for entry 1540634

Structure parameters

• Formula: C26 H29 Br N2 O7 S
• Calculated formula: C26 H29 Br N2 O7 S
• SMILES: 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: 8.3812 ± 0.0012 Å
• b: 13.0305 ± 0.0018 Å
• c: 13.2656 ± 0.0019 Å
• α: 64.054 ± 0.002°
• β: 83.078 ± 0.002°
• γ: 86.643 ± 0.002°
• Cell volume: 1293.2 ± 0.3 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0477
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.0759
• Weighted residual factors for all reflections included in the refinement: 0.0804
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No