Information card for entry 7218952

Structure parameters

• Formula: C72 H88 Cl4 Gd8 N12 O64
• Calculated formula: C72 H56 Cl4 Gd8 N12 O64
• SMILES: c1c(C2=[O][Gd]3456([OH]7[Gd]89%10([O]3[Gd]3%11%12([OH]4[Gd]7([O]83)([O]=C(c3cccnc3)O9)(OC(=[O]%11)c3cnccc3)(O2)([OH2])[OH2])([O]=C(c2cnccc2)O6)[n]2cc(ccc2)C2=[O][Gd]3467([OH]8[Gd]9%11%13([O]3[Gd]3%14([n]%15cc(ccc%15)C(O%10)=[O]%12)([OH]9[Gd]8([O]43)([O]=C(c3cccnc3)O6)(OC(=[O]%14)c3cccnc3)([O]=C(O%11)c3cccnc3)([OH2])[OH2])(O2)[O]=C(c2cccnc2)O%13)([O]=C(c2cccnc2)O7)([OH2])[OH2])([OH2])[OH2])([O]=C(O5)c2cccnc2)([OH2])[OH2])([OH2])[OH2])cncc1.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].O.O.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].O.O
• Title of publication: Gadolinium Nicotinate Clusters as Potential MRI Contrast Agents
• Authors of publication: Lin, Wenbin; Lin, Xinping; Zhang, Qiongqiong; Chen, Jiahe; Kong, Xiang-Jian; Long, La-Sheng; Wang, Cheng
• Journal of publication: RSC Adv.
• Year of publication: 2014
• a: 15.9574 ± 0.0008 Å
• b: 19.0647 ± 0.0011 Å
• c: 18.6238 ± 0.0008 Å
• α: 90°
• β: 103.514 ± 0.004°
• γ: 90°
• Cell volume: 5508.9 ± 0.5 ų
• Cell temperature: 100.01 K
• Ambient diffraction temperature: 100.01 K
• Number of distinct elements: 6
• 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: 0.0774
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.1018
• Weighted residual factors for all reflections included in the refinement: 0.1214
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No