Information card for entry 7218951

Structure parameters

• Formula: C36 H32 Gd2 N6 O16
• Calculated formula: C36 H32 Gd2 N6 O16
• SMILES: C1(c2cccnc2)=[O][Gd]234([O]=C(O2)c2cnccc2)([O]=C(c2cnccc2)O[Gd]2([O]=C(O3)c3cccnc3)([O]=C(O2)c2cnccc2)([O]=C(O4)c2cnccc2)(O1)([OH2])[OH2])([OH2])[OH2]
• 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: 9.6007 ± 0.0004 Å
• b: 11.5481 ± 0.0005 Å
• c: 17.5905 ± 0.0008 Å
• α: 90°
• β: 92.476 ± 0.004°
• γ: 90°
• Cell volume: 1948.44 ± 0.15 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0361
• Residual factor for significantly intense reflections: 0.0296
• Weighted residual factors for significantly intense reflections: 0.0581
• Weighted residual factors for all reflections included in the refinement: 0.0613
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No