Information card for entry 7218061

Structure parameters

• Formula: C48 H40 Cu2 Mo6 N12 O19
• Calculated formula: C48 H40 Cu2 Mo6 N12 O19
• SMILES: c1cccc2c3ccn4Cc5ccccc5Cn5[n]6c(cc5)c5[n](cccc5)[Cu]56[n]6ccccc6c6ccn(Cc7ccccc7Cn7[n]8[Cu]([n]12)([n]34)[n]1c(c8cc7)cccc1)[n]56.O1[Mo]234(O[Mo]567(O[Mo]89%10(O[Mo]%11(O[Mo]%121(=O)(O8)[O]469%11[Mo](O5)(O3)(=O)(O%12)O%10)(O2)(=O)O7)=O)=O)=O
• Title of publication: Isopolymolybdate-induced organic‒inorganic hybrid assemblies with copper ions and bichelate-bridging ligands
• Authors of publication: Hao, Xiu-Li; Ma, Yuan-Yuan; Wang, Yong-Hui; Zang, Hong-Ying; Li, Yang-Guang
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 43
• Pages of publication: 10017
• a: 17.359 ± 0.0006 Å
• b: 12.5591 ± 0.0004 Å
• c: 25.123 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5477.2 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.082
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.0716
• Weighted residual factors for all reflections included in the refinement: 0.0861
• Goodness-of-fit parameter for all reflections included in the refinement: 0.987
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No