Information card for entry 7713920

Structure parameters

• Formula: C82 H126 Fe2 N Nd9 O55
• Calculated formula: C82 H126 Fe2 N Nd9 O55
• SMILES: [Nd]123456([O]7[Nd]89%10%11([O]%12[Nd]%13%14([O]38)([O]5[Fe]357%12[O]78[Nd]%12%15%16%17%18([O]%19[Nd]%20%21%22([OH]C)([O]%12[Fe]%12%238([O]1[Nd]8%24%25%26([OH2])([O]%12[Nd]1%12([O]2%23)([O]68)(OC(=CC(=[O]1)C)C)(OC(=CC(=[O]%12)C)C)[O]%26C(=CC(=[O]%25)C)C)[O]=C(C)C=C(O%24)C)[O]%20[Nd]1267%19([O]3[Nd]37([OH2])([O]5%15)([O]%161)([O]=C(C)C=C(O3)C)OC(=CC(=[O]7)C)C)([O]=C(C)C=C(O2)C)[O]=C(C)C=C(O6)C)([O]=C(C)C=C(O%21)C)OC(=CC(=[O]%22)C)C)([O]=N(=O)O%17)[O]=C(C)C=C(O%18)C)([O]=C(C)C=C(O%13)C)([O]%10C(=CC(=[O]9)C)C)OC(=CC(=[O]%14)C)C)([OH]C)OC(=CC(=[O]%11)C)C)([OH2])OC(=CC(=[O]4)C)C
• Title of publication: Doping Transition Metals to Modulate the Chirality and Photocatalytic Activity of Rare Earth Clusters
• Authors of publication: Lu, Ying; Yang, Wen-Zhu; Ding, Xiu-Xia; Nie, Si-Qi; Jiang, Zhan-Guo; Zhan, Cai-Hong
• Journal of publication: Dalton Transactions
• Year of publication: 2023
• a: 15.7445 ± 0.0008 Å
• b: 17.3494 ± 0.0009 Å
• c: 24.9567 ± 0.0012 Å
• α: 95.246 ± 0.003°
• β: 98.52 ± 0.003°
• γ: 107.176 ± 0.003°
• Cell volume: 6374.9 ± 0.6 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1313
• Residual factor for significantly intense reflections: 0.075
• Weighted residual factors for significantly intense reflections: 0.1889
• Weighted residual factors for all reflections included in the refinement: 0.2248
• Goodness-of-fit parameter for all reflections included in the refinement: 0.961
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No