Information card for entry 4309004

Structure parameters

• Formula: C100 H104 N2 Ni4 O40 P4 V10
• Calculated formula: C100 H104 N2 Ni4 O40 P4 V10
• SMILES: c1(ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.N#CC.O1[V]2(=O)O[Ni]3456[O]7[V](=O)(O[V](O2)(O3)=O)O[V](=O)(=O)O[V]2(O[V]3(=O)O[Ni]89%10(O[V](O3)(=O)O[V]3([O]8[Ni]([O]4[V]1(O[V](O3)(=O)=O)=O)([OH]59)([OH2])([OH2])[OH2])=O)[OH]6[Ni]7([O]2%10)([OH2])([OH2])[OH2])=O.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.O.c1(ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.N#CC.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.O
• Title of publication: Cyclic Polyvanadates Incorporating Template Transition Metal Cationic Species: Synthesis and Structures of Hexavanadate [PdV6O18]4-, Octavanadate [Cu2V8O24]4-, and Decavanadate [Ni4V10O30(OH)2(H2O)6]4-
• Authors of publication: Taisei Kurata; Akira Uehara; Yoshihito Hayashi; Kiyoshi Isobe
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 2524 - 2530
• a: 12.333 ± 0.002 Å
• b: 16.208 ± 0.004 Å
• c: 16.516 ± 0.003 Å
• α: 112.438 ± 0.003°
• β: 94.735 ± 0.003°
• γ: 104.749 ± 0.003°
• Cell volume: 2890.7 ± 1 ų
• Cell temperature: 123.2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for all reflections included in the refinement: 0.1038
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No