Information card for entry 7014452

Structure parameters

• Formula: C46 H63 Mo N3 S5
• Calculated formula: C46 H63 Mo N3 S5
• SMILES: [Mo]12(SC(=C(S1)c1ccccc1)c1ccccc1)(SC(=C(S2)c1ccccc1)c1ccccc1)=S.[N+](CC)(CC)(CC)CC.[N+](CC)(CC)(CC)CC.N#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: 19.519 ± 0.004 Å
• b: 20.011 ± 0.004 Å
• c: 11.887 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4643 ± 1.5 ų
• Cell temperature: 113.1 K
• Ambient diffraction temperature: 113.1 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for all reflections included in the refinement: 0.1261
• Goodness-of-fit parameter for all reflections included in the refinement: 0.953
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No