Information card for entry 4126072

Structure parameters

• Common name: compound 3
• Chemical name: 1,4.bis(9H-carbazol-9-yl)phenyl)ethynyl)benzene
• Formula: C46 H28 N2
• Calculated formula: C46 H28 N2
• Title of publication: Transient Porosity in Densely Packed Crystalline Carbazole-(p-Diethynylphenylene)-Carbazole Rotors: CO2 and Acetone Sorption Properties.
• Authors of publication: Aguilar-Granda, Andrés; Pérez-Estrada, Salvador; Sánchez-González, Elı; Álvarez, J Raziel; Rodríguez-Hernández, Joelis; Rodríguez, Mario; Roa, Arian E.; Hernández-Ortega, Simón; Ibarra, Ilich A.; Rodríguez-Molina, Braulio
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 22
• Pages of publication: 7549 - 7557
• a: 9.7032 ± 0.0006 Å
• b: 11.2509 ± 0.0008 Å
• c: 14.4342 ± 0.001 Å
• α: 99.726 ± 0.005°
• β: 91.809 ± 0.005°
• γ: 93.757 ± 0.005°
• Cell volume: 1548.33 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1392
• Residual factor for significantly intense reflections: 0.1037
• Weighted residual factors for significantly intense reflections: 0.2382
• Weighted residual factors for all reflections included in the refinement: 0.2568
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 1.0333 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No