Information card for entry 1540558

Structure parameters

• Common name: MBar-JCA-1-107
• Formula: C40.75 H30.5 Au Cl1.5 Cr N O9 P S
• Calculated formula: C40.75 H29.5 Au Cl1.5 Cr N O9 P S
• Title of publication: First π-linker featuring mercapto and isocyano anchoring groups within the same molecule: Synthesis, heterobimetallic complexation and self-assembly on Au(111).
• Authors of publication: Applegate, Jason C.; Okeowo, Monisola K.; Erickson, Nathan R.; Neal, Brad M.; Berrie, Cindy L.; Gerasimchukand, Nikolay N.; Barybin, Mikhail V.
• Journal of publication: Chemical science (Royal Society of Chemistry : 2010)
• Year of publication: 2016
• Journal volume: 7
• Journal issue: 2
• Pages of publication: 1422 - 1429
• a: 13.4225 ± 0.0014 Å
• b: 14.2249 ± 0.0015 Å
• c: 24.728 ± 0.003 Å
• α: 74.619 ± 0.002°
• β: 89.572 ± 0.002°
• γ: 62.126 ± 0.001°
• Cell volume: 3986.3 ± 0.8 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 9
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0954
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.0843
• Weighted residual factors for all reflections included in the refinement: 0.1054
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No