Information card for entry 1515906

Structure parameters

• Common name: Chisholm1929
• Formula: C60 H52 Mo2 N6 O10
• Calculated formula: C60 H52 Mo2 N6 O10
• SMILES: C1=[N](c2ccc(cc2)OC)[Mo]234[Mo](N1c1ccc(cc1)OC)(N(C=[N]2c1ccc(cc1)OC)c1ccc(cc1)OC)(N(C=[N]3c1ccc(cc1)OC)c1ccc(cc1)OC)[O]=C(c1ccc2C(=O)c3ccccc3C(=O)c2c1)O4
• Title of publication: Molybdenum‒molybdenum quadruple bonds supported by 9,10-anthraquinone carboxylate ligands. Molecular, electronic, ground state and unusual photoexcited state properties
• Authors of publication: Brown-Xu, Samantha E.; Chisholm, Malcolm H.; Durr, Christopher B.; Lewis, Sharlene A.; Spilker, Thomas F.; Young, Philip J.
• Journal of publication: Chemical Science
• Year of publication: 2014
• Journal volume: 5
• Journal issue: 7
• Pages of publication: 2657
• a: 9.8 ± 0.0002 Å
• b: 12.6442 ± 0.0002 Å
• c: 23.2653 ± 0.0003 Å
• α: 100.197 ± 0.001°
• β: 100.351 ± 0.001°
• γ: 100.798 ± 0.001°
• Cell volume: 2718.72 ± 0.08 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0843
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.1006
• Weighted residual factors for all reflections included in the refinement: 0.1108
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No