Information card for entry 1514710

Structure parameters

• Common name: Chisholm 1892
• Formula: C88 H100 Mo2 N4 O11
• Calculated formula: C88 H100 Mo2 N4 O11
• SMILES: [Mo]1234[Mo]([O]=C(O2)c2c(cc(cc2C(C)C)C(C)C)C(C)C)([O]=C(/C(=C/c2ccc(N(c5ccccc5)c5ccccc5)cc2)C#N)O3)(OC(/C(=C/c2ccc(N(c3ccccc3)c3ccccc3)cc2)C#N)=[O]1)OC(=[O]4)c1c(cc(cc1C(C)C)C(C)C)C(C)C.O1CCCC1.O1CCCC1.O1CCCC1
• Title of publication: MM quadruple bonds supported by cyanoacrylate ligands. Extending photon harvesting into the near infrared and studies of the MLCT states
• Authors of publication: Brown-Xu, Samantha E.; Chisholm, Malcolm H.; Durr, Christopher B.; Lewis, Sharlene A.; Naseri, Vesal; Spilker, Thomas F.
• Journal of publication: Chemical Science
• Year of publication: 2013
• Journal volume: 4
• Journal issue: 5
• Pages of publication: 2105
• a: 12.843 ± 0.003 Å
• b: 16.816 ± 0.003 Å
• c: 21.696 ± 0.004 Å
• α: 74.31 ± 0.03°
• β: 76.48 ± 0.03°
• γ: 72.72 ± 0.03°
• Cell volume: 4247 ± 1.7 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: 0.0998
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for significantly intense reflections: 0.1544
• Weighted residual factors for all reflections included in the refinement: 0.1682
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No