Information card for entry 7229626

Structure parameters

• Formula: C51 H75 Cl2 Mn4 N9 O18
• Calculated formula: C51 H75 Cl2 Mn4 N9 O18
• SMILES: [Mn]12345([O]6[Mn]789%10[O]1C(=O)[C@H]1[N]3(Cc3[n]4c(C[N]45[C@H](C6=[O][Mn]56%11%12([O]7C(=O)[C@H]7[N]6(Cc6[n]%11c(C[N]%11%12[C@H](C([O]85)=[O][Mn]58%12%13([O]9C(=O)[C@H]9[N]8(Cc8[n]%12c(C[N]%12%13[C@H](C(=[O]2)[O]%105)CCC%12)ccc8)CCC9)[OH2])CCC%11)ccc6)CCC7)[OH2])CCC4)ccc3)CCC1)[OH2].[Cl-].[Cl-].O.O.O
• Title of publication: Poly(ethylene glycol) modified Mn2+ complexes as contrast agents with a prolonged observation window in rat MRA
• Authors of publication: Wu, Changqiang; Yang, Li; Chen, Zhuzhong; Zhang, Houbing; Li, Danyang; Lin, Bingbing; Zhu, Jiang; Ai, Hua; Zhang, Xiaoming
• Journal of publication: RSC Advances
• Year of publication: 2017
• Journal volume: 7
• Journal issue: 86
• Pages of publication: 54603
• a: 13.0674 ± 0.0008 Å
• b: 13.2889 ± 0.0006 Å
• c: 35.945 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6241.9 ± 0.6 ų
• Cell temperature: 145 ± 2 K
• Ambient diffraction temperature: 145.15 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1192
• Residual factor for significantly intense reflections: 0.0682
• Weighted residual factors for significantly intense reflections: 0.1033
• Weighted residual factors for all reflections included in the refinement: 0.1221
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No