Information card for entry 4349996

Structure parameters

• Formula: C8 H54 Cu2 Mo6 N8 O36 V2
• Calculated formula: C8 H54 Cu2 Mo6 N8 O36 V2
• SMILES: C1[NH2][Cu]2([O]=[Mo]345([O]6[V]7([O]8[Mo]9%10([O]%11[V]([O]4[Mo]4([O]7[Mo]%11(O4)(=O)(=O)O9)(O5)(=O)=O)([O]4[Mo]6(O[Mo]84(O%10)(=O)=O)(=O)(=O)O3)=O)(=[O][Cu]34([NH2]CC[NH]3CC[NH2]4)[OH2])=O)=O)=O)([OH2])[NH](C1)CC[NH2]2.[NH4+].O.O.O.O.[NH4+].O.O.O.O
• Title of publication: Copper-containing hybrid compounds based on extremely rare [V2Mo6O26]6‒ POM as water oxidation catalysts
• Authors of publication: Buvailo, Halyna I.; Makhankova, Valeriya G.; Kokozay, Vladimir N.; Omelchenko, Irina V.; Shishkina, Svitlana V.; Jezierska, Julia; Pavliuk, Mariia V.; Shylin, Sergii I.
• Journal of publication: Inorganic Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 7
• Pages of publication: 1813
• a: 11.2569 ± 0.0003 Å
• b: 9.1947 ± 0.0002 Å
• c: 21.9132 ± 0.0005 Å
• α: 90°
• β: 99.328 ± 0.002°
• γ: 90°
• Cell volume: 2238.11 ± 0.09 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0573
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.0942
• Weighted residual factors for all reflections included in the refinement: 0.1048
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No