Information card for entry 4133125

Structure parameters

• Common name: monoRh
• Chemical name: monoRh
• Formula: C29 H36 N7 O Rh
• Calculated formula: C29 H36 N7 O Rh
• SMILES: [Rh]12(Oc3ccccc3)([n]3c(cccc3)NCCN(CCNc3[n]1cccc3)CCNc1ncccc1)[CH2]=[CH2]2
• Title of publication: Well-Defined Rhodium-Gallium Catalytic Sites in a Metal-Organic Framework: Promoter-Controlled Selectivity in Alkyne Semihydrogenation to E-Alkenes.
• Authors of publication: Desai, Sai Puneet; Ye, Jingyun; Zheng, Jian; Ferrandon, Magali S.; Webber, Thomas E.; Platero-Prats, Ana E; Duan, Jiaxin; Garcia-Holley, Paula; Camaioni, Donald M.; Chapman, Karena W.; Delferro, Massimiliano; Farha, Omar K.; Fulton, John L.; Gagliardi, Laura; Lercher, Johannes A.; Penn, R. Lee; Stein, Andreas; Lu, Connie C.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 45
• Pages of publication: 15309 - 15318
• a: 9.896 ± 0.006 Å
• b: 14.132 ± 0.008 Å
• c: 29.945 ± 0.017 Å
• α: 95.787 ± 0.007°
• β: 92.199 ± 0.007°
• γ: 100.755 ± 0.006°
• Cell volume: 4086 ± 4 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.0501
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.0801
• Weighted residual factors for all reflections included in the refinement: 0.0861
• Goodness-of-fit parameter for all reflections included in the refinement: 0.967
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No