Information card for entry 4339282

Structure parameters

• Formula: C39 H95.78 Co Gd N9 O30.89 P
• Calculated formula: C39 H61.3333 Co Gd N9 O31.1 P
• Title of publication: Structural, kinetic, and thermodynamic characterization of the interconverting isomers of MS-325, a gadolinium(III)-based magnetic resonance angiography contrast agent.
• Authors of publication: Tyeklar, Zoltan; Dunham, Stephen U.; Midelfort, Katarina; Scott, Daniel M.; Sajiki, Hirano; Ong, Karen; Lauffer, Randall B.; Caravan, Peter; McMurry, Thomas J.
• Journal of publication: Inorganic chemistry
• Year of publication: 2007
• Journal volume: 46
• Journal issue: 16
• Pages of publication: 6621 - 6631
• a: 41.7541 ± 0.0003 Å
• b: 41.7541 ± 0.0003 Å
• c: 9.4252 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 14230.5 ± 0.2 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 7
• Space group number: 145
• Hermann-Mauguin space group symbol: P 32
• Hall space group symbol: P 32
• Residual factor for all reflections: 0.0717
• Residual factor for significantly intense reflections: 0.0568
• Weighted residual factors for all reflections: 0.1088
• Weighted residual factors for significantly intense reflections: 0.0947
• Goodness-of-fit parameter for all reflections: 1.084
• Goodness-of-fit parameter for significantly intense reflections: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No