Information card for entry 7015935

Structure parameters

• Formula: C56 H72 F42 I8 Mo6 N2 O12
• Calculated formula: C56 H72 F42 I8 Mo6 N2 O12
• SMILES: [I]12[Mo]345678([I]9[Mo]%10%11%12%13%143([I]3[Mo]%15%16149%10([I]1[Mo]49%10%133%15([I]%11[Mo]3%118%14%10([I]5[Mo]27%1619%11([I]43)OC(=O)C(C(C(F)(F)F)(F)F)(F)F)([I]6%12)OC(=O)C(C(C(F)(F)F)(F)F)(F)F)OC(=O)C(C(C(F)(F)F)(F)F)(F)F)OC(=O)C(C(C(F)(F)F)(F)F)(F)F)OC(=O)C(C(C(F)(F)F)(F)F)(F)F)OC(=O)C(C(F)(F)C(F)(F)F)(F)F.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC
• Title of publication: Highly luminescent complexes [Mo(6)X(8)(n-C(3)F(7)COO)(6)](2-) (X = Br, I).
• Authors of publication: Sokolov, Maxim N.; Mihailov, Maxim A.; Peresypkina, Eugenia V.; Brylev, Konstantin A.; Kitamura, Noboru; Fedin, Vladimir P.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 24
• Pages of publication: 6375 - 6377
• a: 12.6401 ± 0.0002 Å
• b: 18.0913 ± 0.0003 Å
• c: 20.4073 ± 0.0004 Å
• α: 90°
• β: 101.806 ± 0.001°
• γ: 90°
• Cell volume: 4567.94 ± 0.14 ų
• Cell temperature: 100 ± 0.2 K
• Ambient diffraction temperature: 100 ± 0.2 K
• Number of distinct elements: 7
• 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: 0.0446
• Residual factor for significantly intense reflections: 0.0286
• Weighted residual factors for significantly intense reflections: 0.0523
• Weighted residual factors for all reflections included in the refinement: 0.0575
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No