Information card for entry 7038045

Structure parameters

• Formula: C42 H80 Mo6 N4 O18
• Calculated formula: C42 H80 Mo6 N4 O18
• SMILES: c1(ccc(cc1)n1cccc1)N=[Mo]1234[O]5678[Mo]9%10(O3)(O[Mo]3%118(O[Mo]6(O2)(O9)(O[Mo]5(O%11)(O4)(O[Mo]7(O3)(O1)(O%10)=O)=O)=O)=O)=O.C(CCC)[N+](CCCC)(CCCC)CCCC.C(CCC)[N+](CCCC)(CCCC)CCCC
• Title of publication: Donor-acceptor organo-imido polyoxometalates: high transparency, high activity redox-active NLO chromophores.
• Authors of publication: Al-Yasari, Ahmed; Van Steerteghem, Nick; El Moll, Hani; Clays, Koen; Fielden, John
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 7
• Pages of publication: 2818 - 2822
• a: 11.6395 ± 0.0002 Å
• b: 33.6792 ± 0.0005 Å
• c: 14.0382 ± 0.0002 Å
• α: 90°
• β: 91.577 ± 0.001°
• γ: 90°
• Cell volume: 5501.02 ± 0.15 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 K
• Number of distinct elements: 5
• 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: 0.0758
• Residual factor for significantly intense reflections: 0.0566
• Weighted residual factors for significantly intense reflections: 0.0888
• Weighted residual factors for all reflections included in the refinement: 0.0948
• Goodness-of-fit parameter for all reflections included in the refinement: 1.191
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No