Information card for entry 7014454

Structure parameters

• Formula: C46 H66 Mo N2 O S5 Se
• Calculated formula: C46 H66 Mo N2 O S5 Se
• SMILES: [Mo]12(=[Se])(SC(=C(S1)c1ccccc1)c1ccccc1)SC(=C(S2)c1ccccc1)c1ccccc1.S(=O)(C)C.[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: 10.628 ± 0.002 Å
• b: 19.035 ± 0.004 Å
• c: 24.634 ± 0.005 Å
• α: 90°
• β: 107.256 ± 0.002°
• γ: 90°
• Cell volume: 4759.2 ± 1.7 ų
• Cell temperature: 113.1 K
• Ambient diffraction temperature: 113.1 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.0568
• Weighted residual factors for all reflections included in the refinement: 0.1686
• Goodness-of-fit parameter for all reflections included in the refinement: 0.962
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No