Information card for entry 4337564

Structure parameters

• Formula: C53 H49 Mo2 N7 O8
• Calculated formula: C53 H49 Mo2 N7 O8
• SMILES: C1(c2ccc(cc2)C#N)=[O][Mo]234[Mo](N(C=[N]2c2ccc(cc2)OC)c2ccc(cc2)OC)(N(C=[N]3c2ccc(cc2)OC)c2ccc(cc2)OC)(N(C=[N]4c2ccc(cc2)OC)c2ccc(cc2)OC)O1
• Title of publication: Mo2 paddlewheel complexes functionalized with a single MLCT, S1 infrared-active carboxylate reporter ligand: preparation and studies of ground and photoexcited states.
• 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: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 1
• Pages of publication: 637 - 644
• a: 12.1242 ± 0.0001 Å
• b: 12.6939 ± 0.0001 Å
• c: 18.6708 ± 0.0002 Å
• α: 109.595 ± 0.0005°
• β: 93.161 ± 0.0005°
• γ: 112.991 ± 0.0005°
• Cell volume: 2433.98 ± 0.04 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: 0.051
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for significantly intense reflections: 0.0773
• Weighted residual factors for all reflections included in the refinement: 0.0843
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No