Information card for entry 7002667

Structure parameters

• Formula: C42 H160 As2 Mo16 N28 Ni7 O98 V16
• Calculated formula: C42 H140 As2 Mo16 N28 Ni7 O98 V16
• SMILES: C1[C@@H](C)[NH2][Ni]2([NH2]1)([NH2][C@@H](C[NH2]2)C)([OH2])[O]=[V]1234[O]5[V]67(=O)[O]8[V]9%10(=O)[O]%11[V]%12%13(=O)[O]9[Mo]9%14%15(=O)O[Mo]%16%17%18(=O)[O]%19[V]%20%21(=O)[O]%22[V]%23%24(=O)[O]1[Mo]1%22(O%18)(=O)O[Mo]5([O]6%10)(=O)(O%15)[O]41[As]14[O]5[Mo]6%10%15(=O)[O]%20[V]%18%19(=O)[O]%16[V]([O]%129)([O]6%18)([O]%14%171)([O]%13[Mo]1%11(=O)(O%10)[O]4[Mo]8(O1)(=O)([O]37)O[Mo]5([O]%21%23)([O]2%24)(O%15)=O)=[O][Ni]12([NH2][C@@H](C[NH2]1)C)([NH2][C@H](C[NH2]2)C)[O]=[V]1234[O]5[V]67(=O)[O]8[V]9%10(=O)[O]%11[V]%12%13(=O)[O]%14[V]%15%16%17([O]%18[V]%19%20(=O)[O]%21[V]%22%23(=O)[O]%24[V]%25%26(=O)[O]%22[Mo]%22%27([O]1%25)(=O)O[Mo]158(=O)[O]2%22[As]2([O]3%15[Mo]%18(=O)(O%27)([O]%19%23)O[Mo]3%11%14(O1)=O)[O]%26[Mo]1([O]69)([O]37)(=O)O[Mo]3%24(=O)([O]45)[O]2[Mo]%21(O3)(=O)([O]%17%20)O[Mo]5([O]%10%12)([O]%13%16)(O1)=O)=[O][Ni]12([NH2]C[C@H](C)[NH2]1)([NH2]C[C@H](C)[NH2]2)[OH2].[NH2]1[Ni]2([NH2][C@@H](C)C1)[NH2]C[C@H](C)[NH2]2.C1[NH2][Ni]2([NH2]C[C@@H](C)[NH2]2)[NH2][C@@H]1C.O.O.O.O.[NH2]1C[C@H]([NH2][Ni]21[NH2]C[C@@H](C)[NH2]2)C.C1[C@H](C)[NH2][Ni]2([NH2]1)[NH2]C[C@H](C)[NH2]2.O.O.O.O
• Title of publication: Steric hindrance-dependent rational design and synthesis of three new Keggin-based supramolecular networks
• Authors of publication: Zhang, Xiao; Yi, Zhihui; Zhao, Liyan; Chen, Qian; Gu, Xianmo; Xu, Jiqing; Wang, Xiaolin; Yang, Chao; Xu, Xianzhu; Xia, Wujiong
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 42
• Pages of publication: 9198
• a: 19.649 ± 0.003 Å
• b: 13.59 ± 0.002 Å
• c: 33.857 ± 0.004 Å
• α: 90°
• β: 125.475 ± 0.006°
• γ: 90°
• Cell volume: 7362.6 ± 1.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 8
• 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: 0.1087
• Residual factor for significantly intense reflections: 0.0785
• Weighted residual factors for significantly intense reflections: 0.2116
• Weighted residual factors for all reflections included in the refinement: 0.2338
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No