Information card for entry 4511890

Structure parameters

• Formula: C8 H62 N4 Na4 O77 Se2 W18
• Calculated formula: C8 H32 N4 Na2.01 O68 Se2 W18
• SMILES: C[NH2+]C.C[NH2+]C.O=[W]1234O[W]567(=O)O[W]8(=O)(O[W]9%10%11(O[W]%12%13(O5)(O[W]5(=O)(=O)(O[W]%14(=O)(=O)(O[W]%15%16(=O)([O]([W](O8)(O%15)(O[W]8%15%17(O[W]%18%19(O9)(=O)O[W]9%20(O[W]%21%22%23(=O)[O]%24[Se](=[O]8[W]8(O%15)(O[W](O[W]%24(=O)(O%23)(O8)O[W](=O)(O%18)(O%21)O%17)(=O)(O[W](=O)(O%22)(O5)(O%20)=O)(O%14)=O)(O%16)=O)[O]%199)(=O)O%13)=O)(O%11)=O)[Se](=[O]%10%12)[O]36)O4)O1)O7)=O)=O)O2.O.O.O.O.[Na+].C[NH2+]C.C[NH2+]C.[Na+]
• Title of publication: Assembly of Keggin-/Dawson-type Polyoxotungstate Clusters with Different Metal Units and SeO32‒Heteroanion Templates
• Authors of publication: Chen, Wei-Chao; Yan, Li-Kai; Wu, Cai-Xia; Wang, Xin-Long; Shao, Kui-Zhan; Su, Zhong-Min; Wang, En-Bo
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 10
• Pages of publication: 5099
• a: 28.706 ± 0.005 Å
• b: 13.68 ± 0.0018 Å
• c: 22.75 ± 0.004 Å
• α: 90°
• β: 114.522 ± 0.004°
• γ: 90°
• Cell volume: 8128 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0749
• Residual factor for significantly intense reflections: 0.0557
• Weighted residual factors for significantly intense reflections: 0.1455
• Weighted residual factors for all reflections included in the refinement: 0.1538
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No