Information card for entry 4002685

Structure parameters

• Common name: (py3tren)AlCoOPh
• Chemical name: (py3tren)AlCoOPh
• Formula: C27 H29 Al Co N7 O
• Calculated formula: C27 H29 Al Co N7 O
• SMILES: [Co]123([Al]456N(CC[N]6(CCN4c4cccc[n]34)CCN5c3[n]1cccc3)c1[n]2cccc1)Oc1ccccc1
• Title of publication: Installing Heterobimetallic Cobalt‒Aluminum Single Sites on a Metal Organic Framework Support
• Authors of publication: Thompson, Anthony B.; Pahls, Dale R.; Bernales, Varinia; Gallington, Leighanne C.; Malonzo, Camille D.; Webber, Thomas; Tereniak, Stephen J.; Wang, Timothy C.; Desai, Sai Puneet; Li, Zhanyong; Kim, In Soo; Gagliardi, Laura; Penn, R. Lee; Chapman, Karena W.; Stein, Andreas; Farha, Omar K.; Hupp, Joseph T.; Martinson, Alex B. F.; Lu, Connie C.
• Journal of publication: Chemistry of Materials
• Year of publication: 2016
• Journal volume: 28
• Journal issue: 18
• Pages of publication: 6753
• a: 10.724 ± 0.002 Å
• b: 15.309 ± 0.003 Å
• c: 15.309 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2513.3 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0359
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.0827
• Weighted residual factors for all reflections included in the refinement: 0.0843
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No