Information card for entry 4122231

Structure parameters

• Formula: C30 H61 Cl2 N11 O14 Pt S
• Calculated formula: C30 H46 Cl2 N11 O14 Pt S
• SMILES: [Pt]1([S]=C(N(CCNc2c3ccccc3[nH+]c3ccccc23)C)NC)([n]2c3c(nc([nH]c3=O)N)n(c2)[C@@H]2O[C@@H]([C@@H](O)C2)CO)[NH2]CC[NH2]1.[Cl-].[Cl-].O.O.O.O.O.O.O.O.O.O
• Title of publication: Metal-intercalator-mediated self-association and one-dimensional aggregation in the structure of the excised major DNA adduct of a platinum-acridine agent.
• Authors of publication: Baruah, Hemanta; Day, Cynthia S.; Wright, Marcus W.; Bierbach, Ulrich
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Journal issue: 14
• Pages of publication: 4492 - 4493
• a: 29.782 ± 0.002 Å
• b: 14.5982 ± 0.0012 Å
• c: 20.4603 ± 0.0016 Å
• α: 90°
• β: 90.156 ± 0.001°
• γ: 90°
• Cell volume: 8895.4 ± 1.2 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 7
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0563
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.0918
• Weighted residual factors for all reflections included in the refinement: 0.0966
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 4112409
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No