Information card for entry 7013426

Structure parameters

• Formula: C44 H72 Mo3 N8 S13
• Calculated formula: C44 H72 Mo3 N8 S13
• SMILES: C1(S[Mo]234567([S]8[Mo]9%10%11%126([S]2[S]39)([S]2[S]%10[Mo]3678%122([S]4[S]53)SC(=C(S6)C#N)C#N)SC(=C(S%11)C#N)C#N)SC=1C#N)C#N.C(CCC)[N+](CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC
• Title of publication: Synthesis and third-order nonlinear optical properties of [Mo3(�3-S)(�2-S2)3]4+ clusters with maleonitriledithiolate, oxalate and thiocyanate ligands
• Authors of publication: Garriga, Juan Manuel; Llusar, Rosa; Uriel, Santiago; Vicent, Cristian; Usher, Alistair J.; Lucas, Nigel T.; Humphrey, Mark G.; Samoc, Marek
• Journal of publication: Dalton Transactions
• Year of publication: 2003
• Journal issue: 23
• Pages of publication: 4546
• a: 16.019 ± 0.003 Å
• b: 27.534 ± 0.005 Å
• c: 15.05 ± 0.003 Å
• α: 90°
• β: 98.949 ± 0.004°
• γ: 90°
• Cell volume: 6557 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 12
• Hermann-Mauguin space group symbol: C 1 2/m 1
• Hall space group symbol: -C 2y
• Residual factor for all reflections: 0.0964
• Residual factor for significantly intense reflections: 0.0541
• Weighted residual factors for significantly intense reflections: 0.1437
• Weighted residual factors for all reflections included in the refinement: 0.1651
• Goodness-of-fit parameter for all reflections included in the refinement: 0.982
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No