Information card for entry 7104515

Structure parameters

• Formula: C67 H42 Cl14 Mo3 O6 P2 S7
• Calculated formula: C67 H42 Cl14 Mo3 O6 P2 S7
• SMILES: [Mo]1234567([Mo]89%10%11%12([Mo]%13%14%151([S]28)([S]5[S]6%13)([S]%10[S]%11%14)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1O%15)([S]3[S]49)Oc1c(O%12)c(Cl)c(Cl)c(Cl)c1Cl)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1O7.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.C(Cl)Cl
• Title of publication: A three-dimensional adamantane-like nanoscopic cage built from four iodide-bridged triangular Mo3S7 cluster units.
• Authors of publication: Falvello, Larry R; Llusar, Rosa; Triguero, Sonia; Vicent, Cristian
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2009
• Journal volume: 34
• Journal issue: 23
• Pages of publication: 3440 - 3442
• a: 20.565 ± 0.004 Å
• b: 25.84 ± 0.005 Å
• c: 14.51 ± 0.003 Å
• α: 90°
• β: 99.27 ± 0.03°
• γ: 90°
• Cell volume: 7610 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• 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: 0.1339
• Residual factor for significantly intense reflections: 0.0633
• Weighted residual factors for significantly intense reflections: 0.1492
• Weighted residual factors for all reflections included in the refinement: 0.1857
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No