Information card for entry 7014456

Structure parameters

• Formula: C44 H60 Mo N2 O S4
• Calculated formula: C44 H60 Mo N2 O S4
• SMILES: [Mo]12(SC(=C(S1)c1ccccc1)c1ccccc1)(SC(=C(S2)c1ccccc1)c1ccccc1)=O.[N+](CC)(CC)(CC)CC.[N+](CC)(CC)(CC)CC
• Title of publication: Chalcogenidobis(ene-1,2-dithiolate)molybdenum(IV) complexes (chalcogenide E = O, S, Se): probing Mo≡E and ene-1,2-dithiolate substituent effects on geometric and electronic structure.
• Authors of publication: Sugimoto, Hideki; Tano, Hiroyuki; Suyama, Koichiro; Kobayashi, Tomoya; Miyake, Hiroyuki; Itoh, Shinobu; Mtei, Regina P.; Kirk, Martin L.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 5
• Pages of publication: 1119 - 1131
• a: 14.733 ± 0.009 Å
• b: 8.778 ± 0.005 Å
• c: 17.409 ± 0.011 Å
• α: 90°
• β: 104.966 ± 0.01°
• γ: 90°
• Cell volume: 2175 ± 2 ų
• Cell temperature: 113.1 K
• Ambient diffraction temperature: 113.1 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for all reflections included in the refinement: 0.1097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No