Information card for entry 4340151

Structure parameters

• Common name: [Mo2(DAniF)2(O2CCH3)]2C14H8N4,4CH2Cl2
• Formula: C82 H82 Cl8 Mo4 N12 O12
• Calculated formula: C82 H82 Cl8 Mo4 N12 O12
• SMILES: c12[n]3[Mo]456[N](=CN(c7ccc(cc7)OC)[Mo]6([n]1c1c(cccc1)[n]1c2[n](c2c3cccc2)[Mo]236[N](=CN(c7ccc(OC)cc7)[Mo]16(N(C=[N]2c1ccc(OC)cc1)c1ccc(OC)cc1)[O]=C(O3)C)c1ccc(OC)cc1)(N(C=[N]4c1ccc(OC)cc1)c1ccc(OC)cc1)[O]=C(O5)C)c1ccc(OC)cc1.C(Cl)Cl.ClCCl.C(Cl)Cl.C(Cl)Cl
• Title of publication: Strong electronic interaction between two dimolybdenum units linked by a tetraazatetracene.
• Authors of publication: Cotton, F. Albert; Li, Zhong; Liu, Chun Y.; Murillo, Carlos A.; Villagrán, Dino
• Journal of publication: Inorganic chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 2
• Pages of publication: 767 - 778
• a: 10.533 ± 0.002 Å
• b: 14.862 ± 0.003 Å
• c: 15.07 ± 0.003 Å
• α: 89.761 ± 0.004°
• β: 73.296 ± 0.004°
• γ: 75.536 ± 0.004°
• Cell volume: 2182.1 ± 0.7 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 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: 0.0922
• Residual factor for significantly intense reflections: 0.0582
• Weighted residual factors for significantly intense reflections: 0.1446
• Weighted residual factors for all reflections included in the refinement: 0.1653
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No