Information card for entry 4002682

Structure parameters

• Common name: (py3tren)Al
• Formula: C21 H24 Al N7
• Calculated formula: C21 H24 Al N7
• SMILES: [Al]1234[N](CCN1c1cccc[n]21)(CCN3c1ccccn1)CCN4c1ccccn1
• 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: 8.3699 ± 0.0004 Å
• b: 10.7774 ± 0.0006 Å
• c: 22.7215 ± 0.0012 Å
• α: 90°
• β: 91.857 ± 0.001°
• γ: 90°
• Cell volume: 2048.53 ± 0.19 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0536
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.0914
• Weighted residual factors for all reflections included in the refinement: 0.1002
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No