Information card for entry 4318463

Structure parameters

• Formula: C26 H31 K N4 O2 S5 W
• Calculated formula: C26 H31 K N4 O2 S5 W
• SMILES: [W]123456(SC(SS1)=C(C#N)C#N)(SC(S2)=C(C#N)C#N)[c]1([c]6([c]5([c]4([c]31C)C)C)C)C.[K]([O]1CCCC1)[O]1CCCC1
• Title of publication: Synthesis and Reactions of Group 6 Metal Half-Sandwich Complexes of 2,2-Dicyanoethylene-1,1-dichalcogenolates [(Cp*)M{E2CC(CN)2}2]- (M = Mo, W; E = S, Se)
• Authors of publication: Maochun Hong; Rong Cao; Hiroyuki Kawaguchi; Kazuyuki Tatsumi
• Journal of publication: Inorganic Chemistry
• Year of publication: 2002
• Journal volume: 41
• Pages of publication: 4824 - 4833
• a: 13.676 ± 0.005 Å
• b: 15.83 ± 0.01 Å
• c: 8.641 ± 0.003 Å
• α: 105.28 ± 0.04°
• β: 97.67 ± 0.03°
• γ: 66.75 ± 0.03°
• Cell volume: 1657.1 ± 1.4 ų
• Cell temperature: 296.2 K
• Ambient diffraction temperature: 296.2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0447
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.0564
• Weighted residual factors for all reflections included in the refinement: 0.0564
• Goodness-of-fit parameter for all reflections included in the refinement: 3.651
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No