Information card for entry 1514709

Structure parameters

• Common name: Chisholm 1904
• Formula: C92 H96 Mo2 N4 O10 S2
• Calculated formula: C92 H96 Mo2 N4 O10 S2
• 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: 12.6203 ± 0.0002 Å
• b: 13.1151 ± 0.0002 Å
• c: 13.4075 ± 0.0002 Å
• α: 81.395 ± 0.001°
• β: 89.382 ± 0.001°
• γ: 84.039 ± 0.001°
• Cell volume: 2182.29 ± 0.06 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0467
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.085
• Weighted residual factors for all reflections included in the refinement: 0.0924
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No