Information card for entry 7030175

Structure parameters

• Formula: C48 H81 Mo6 N3 O18
• Calculated formula: C48 H81 Mo6 N3 O18
• SMILES: [Mo]1234(=Nc5ccc6c7c5ccc5cccc(c75)cc6)O[Mo]567(=O)O[Mo]89(O3)([O]3%1046[Mo]4(O2)(O8)(=O)O[Mo]3(O1)(O5)(=O)O[Mo]%10(O4)(=O)(O9)O7)=O.C(CCC)[N+](CCCC)(CCCC)CCCC.C(CCC)[N+](CCCC)(CCCC)CCCC
• Title of publication: Experimental and theoretical studies on pyrene-grafted polyoxometalate hybrid.
• Authors of publication: Gao, Junkuo; Liu, Xinfeng; Liu, Yi; Yu, Lingling; Feng, Yuhua; Chen, Hongyu; Li, Yongxin; Rakesh, Ganguly; Huan, Cheng Hon Alfred; Sum, Tze Chien; Zhao, Yang; Zhang, Qichun
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 39
• Pages of publication: 12185 - 12191
• a: 12.3547 ± 0.0006 Å
• b: 12.8923 ± 0.0006 Å
• c: 19.6931 ± 0.0009 Å
• α: 78.355 ± 0.002°
• β: 78.467 ± 0.002°
• γ: 72.716 ± 0.002°
• Cell volume: 2900.4 ± 0.2 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1463
• Residual factor for significantly intense reflections: 0.0595
• Weighted residual factors for significantly intense reflections: 0.1323
• Weighted residual factors for all reflections included in the refinement: 0.1893
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No