Information card for entry 7008121

Structure parameters

• Formula: C43 H55 Mo2 N6 O S5
• Calculated formula: C43 H55 Mo2 N6 O S5
• SMILES: [Mo]1234([Mo]56([S]=C(S5)N(CCC)CCC)(S2)([N]3(C(=O)[N]46c2ccc(cc2)C)c2ccc(cc2)C)=Nc2ccc(cc2)C)([S]=C(S1)N(CCC)CCC)=Nc1ccc(cc1)C
• 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: 12.9948 ± 0.0009 Å
• b: 13.0247 ± 0.0009 Å
• c: 16.4809 ± 0.0011 Å
• α: 88.154 ± 0.001°
• β: 69.828 ± 0.001°
• γ: 65.095 ± 0.001°
• Cell volume: 2353.8 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0728
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.1102
• Weighted residual factors for all reflections included in the refinement: 0.1226
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No