Information card for entry 7007419

Structure parameters

• Formula: C29 H56 Br N3 O8
• Calculated formula: C29 H56 Br N3 O8
• SMILES: [Br-].C(C)(C)(C)OC(=O)CN(CC(=O)OC(C)(C)C)CCC[NH2+]CCN(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C
• Title of publication: Synthesis and characterization of a novel paramagnetic macromolecular complex [Gd(TTDASQ-protamine)].
• Authors of publication: Cheng, Tsan-Hwang; Lee, Wei-Tsung; Jeng, Jie-Shiunh; Wu, Ching-Ming; Liu, Gin-Chung; Chiang, Michael Yen Nan; Wang, Yun-Ming
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2006
• Journal issue: 43
• Pages of publication: 5149 - 5155
• a: 11.957 ± 0.004 Å
• b: 11.822 ± 0.003 Å
• c: 26.391 ± 0.004 Å
• α: 90°
• β: 94.96 ± 0.02°
• γ: 90°
• Cell volume: 3716.5 ± 1.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.119
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.0829
• Weighted residual factors for all reflections included in the refinement: 0.1152
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No