Information card for entry 7035338

Structure parameters

• Chemical name: (Bu4N)[Mo3S7Cl4(dmbpy).Cl]
• Formula: C31 H53 Cl11 Mo3 N3 S7
• Calculated formula: C31 H53 Cl11 Mo3 N3 S7
• SMILES: [Mo]123456([Mo]789%10%11([Mo]%12%131([S]27)([S]3[S]4%12)(Cl)([S]8[S]%10%13)Cl)([S]5[S]69)[n]1c(c2[n]%11ccc(c2)C)cc(cc1)C)(Cl)Cl.[Cl-].C([N+](CCCC)(CCCC)CCCC)CCC.ClCCl.ClCCl.ClCCl
• Title of publication: Synthesis and optical power limiting properties of heteroleptic Mo3S7 clusters.
• Authors of publication: Recatalá, David; Llusar, Rosa; Barlow, Adam; Wang, Genmiao; Samoc, Marek; Humphrey, Mark G.; Guschin, Artem L.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 29
• Pages of publication: 13163 - 13172
• a: 13.8174 ± 0.0002 Å
• b: 19.3711 ± 0.0003 Å
• c: 20.0877 ± 0.0003 Å
• α: 90°
• β: 103.432 ± 0.0015°
• γ: 90°
• Cell volume: 5229.56 ± 0.14 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• 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: 0.0541
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.1055
• Weighted residual factors for all reflections included in the refinement: 0.1186
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No