Information card for entry 7113656

Structure parameters

• Formula: C57 H90 Mo6 N6 O18
• Calculated formula: C57 H90 Mo6 N6 O18
• SMILES: [Mo]1234([O]5678[Mo]9%10(O1)(O[Mo]15(O2)(O[Mo]26(O3)(O[Mo]7(O4)(O9)(O[Mo]8(O%10)(O1)(O2)=O)=O)=O)=O)=O)=Nc1c(cc(cc1C)C#Cc1cc(nc(c1)c1ccccn1)c1ccccn1)C.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC
• Title of publication: Polyoxometalates covalently bonded with terpyridine ligands
• Authors of publication: Xu, Bubin; Peng, Zhonghua; Wei, Yongge; Powell, Douglas R.
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2003
• Journal issue: 20
• Pages of publication: 2562 - 2563
• a: 12.2944 ± 0.0005 Å
• b: 26.6679 ± 0.0011 Å
• c: 20.8818 ± 0.0009 Å
• α: 90°
• β: 103.635 ± 0.002°
• γ: 90°
• Cell volume: 6653.5 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0427
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.096
• Weighted residual factors for all reflections included in the refinement: 0.1004
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7104845
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No