Information card for entry 2000014

Structure parameters

• Common name: molybdenum sulfide cluster with
• Chemical name: octakis(mu!3$-sulfido)-hexakis(methylamine) -hexa-molybdenum
• Formula: C6 H30 Mo6 N6 S8
• Calculated formula: C6 H30 Mo6 N6 S8
• SMILES: C[NH2][Mo]1234567[S]8[Mo]9%10%11%12%132([S]2[Mo]%14%15%16389([S]1[Mo]13896%16([S]%14[Mo]6%14%122%158([NH2]C)[S]1[Mo]7%139%14([S]43)([S]%106)([S]5%11)[NH2]C)[NH2]C)[NH2]C)[NH2]C
• Title of publication: Synthesis, characterization and properties of Mo6S8(4-tert-butylpyridine)6 and related M6S8L6 cluster complexes (M = Mo, W)
• Authors of publication: Jin, Song; Popp, Friedrich; Boettcher, Shannon W.; Yuan, Min; Oertel, Catherine M.; DiSalvo, Francis J.
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2002
• Journal issue: 16
• Pages of publication: 3096
• a: 9.0965 ± 0.001 Å
• b: 9.1746 ± 0.001 Å
• c: 9.5609 ± 0.001 Å
• α: 116.821 ± 0.002°
• β: 103.418 ± 0.002°
• γ: 106.402 ± 0.002°
• Cell volume: 619.97 ± 0.12 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0553
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.1023
• Weighted residual factors for all reflections included in the refinement: 0.1092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.127
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No