Information card for entry 4344942

Structure parameters

• Formula: C40 H138 Cl5 Gd9 N4 O94
• Calculated formula: C40 H64 Gd9 N4 O49
• SMILES: [Gd]123([O]4[Gd]56789[O]%10[Gd]%11%12%13%14([O]%15[Gd]%16%174([O]4[Gd]%18%19%20([O]%21[Gd]%22%23%24([O]%25[Gd]%26%27%28([O]%29[Gd]%30([O]%31[Gd]%32([O]=C(NC%33=C[C@@H]([C@H]%29C[OH]%26)O[C@@H]%31%33)C)([O]5[C@@H]([C@@H]5C=C(NC(C)=[O]%12)[C@H]%10O5)C[OH]%32)([O]=C(C)O6)([O]8%30)([OH2])[OH2])(OC(=[O]%27)C)([O]2%22)([O]37)([O]%23)[O]%24%28)([O]=C(NC2=C[C@@H]([C@H]%21C[OH]%18)O[C@@H]%252)C)([OH2])[OH2])([O]=C(C)O%19)([O]1%16)[O]%17%20)([O]=C(NC1=C[C@@H]([C@H]%15C[OH]%11)O[C@@H]41)C)([OH2])[OH2])([O]=C(C)O%13)[O]9%14)([OH2])[OH2])([OH2])([OH2])([OH2])[OH2]
• Title of publication: Selective Formation of Chromogen I from N-Acetyl-d-glucosamine upon Lanthanide Coordination.
• Authors of publication: Zheng, Xiu-Ying; Peng, Jun-Bo; Livera, M M Varuni S; Luo, Yun; Wang, Ya-Yun; Kong, Xiang-Jian; Long, La-Sheng; Zheng, Zhiping; Zheng, Lan-Sun
• Journal of publication: Inorganic chemistry
• Year of publication: 2017
• Journal volume: 56
• Journal issue: 1
• Pages of publication: 110 - 113
• a: 43.0069 ± 0.0003 Å
• b: 43.0069 ± 0.0003 Å
• c: 43.0069 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 79545.3 ± 1 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 195
• Hermann-Mauguin space group symbol: P 2 3
• Hall space group symbol: P 2 2 3
• Residual factor for all reflections: 0.1621
• Residual factor for significantly intense reflections: 0.0953
• Weighted residual factors for significantly intense reflections: 0.225
• Weighted residual factors for all reflections included in the refinement: 0.2609
• Goodness-of-fit parameter for all reflections included in the refinement: 0.95
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No