Information card for entry 7008122

Structure parameters

• Formula: C56 H84 Mo4 N8 S12
• Calculated formula: C56 H84 Mo4 N8 S12
• SMILES: C1(=[S][Mo]234(=Nc5ccc(cc5)C)([S]5[Mo]672(=Nc2ccc(cc2)C)([S]=C(N(CCC)CCC)S6)[S]4[Mo]246(=Nc8ccc(cc8)C)([S]=C(N(CCC)CCC)S2)[S]3[Mo]256(=Nc3ccc(cc3)C)([S]=C(N(CCC)CCC)S2)[S]74)S1)N(CCC)CCC
• Title of publication: Regioselective and reversible carbon-nitrogen bond formation: synthesis, structure and reactivity of ureato-bridged complexes [Mo2(NAr)2(mu-X){mu-ArNC(O)NAr}(S2CNR2)2](Ar = Ph, p-tol; X = S, NAr; R = Me, Et, Pr).
• Authors of publication: Hogarth, Graeme; Richards, Idris
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2005
• Journal issue: 4
• Pages of publication: 760 - 773
• a: 12.4558 ± 0.0005 Å
• b: 12.4558 ± 0.0005 Å
• c: 49.648 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7702.7 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 96
• Hermann-Mauguin space group symbol: P 43 21 2
• Hall space group symbol: P 4nw 2abw
• Residual factor for all reflections: 0.0625
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.1
• Weighted residual factors for all reflections included in the refinement: 0.1057
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No