Information card for entry 7032610

Structure parameters

• Formula: C40 H58 Mo8 N24 O37
• Calculated formula: C40 H46 Mo8 N24 O37
• SMILES: c1c(c[n]([nH]1)[Mo]12([O]3[Mo]456([O]78[Mo]3(O2)(=O)(O[Mo]8(O5)([O]2[Mo]357([O]7[Mo]8([O]63[Mo]([O]14)(=O)(=O)(O5)O8)(O[Mo]27([n]1cc(c[nH]1)c1[nH]nc(c2c[nH+]ccc2)n1)(=O)=O)(=O)=O)=O)(=O)=O)=O)=O)(=O)=O)c1[nH]nc(c2c[nH+]ccc2)n1.[nH]1ncc(c1)c1[nH]nc(c2c[nH+]ccc2)n1.O.O.O.O.O.O.[nH]1ncc(c1)c1[nH]nc(c2c[nH+]ccc2)n1.O.O.O.O.O
• Title of publication: A polyoxometalate-based complex with visible-light photochromism as the electrocatalyst for generating hydrogen from water.
• Authors of publication: Gong, Yun; Yang, Yong Xi; Zhang, Miao Miao; Gao, Xiao Lin; Yin, Jun Li; Lin, Jian Hua
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 44
• Pages of publication: 16928 - 16936
• a: 29.9231 ± 0.0013 Å
• b: 13.3754 ± 0.0007 Å
• c: 19.42 ± 0.0008 Å
• α: 90°
• β: 116.047 ± 0.004°
• γ: 90°
• Cell volume: 6983.1 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0657
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.104
• Weighted residual factors for all reflections included in the refinement: 0.1182
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No