Information card for entry 1552893

Structure parameters

• Common name: 4CzIPN
• Chemical name: (4s,6s)-2,4,5,6-tetra(9H-carbazol-9-yl)isophthalonitrile
• Formula: C56 H32 N6
• Calculated formula: C56 H32 N6
• Title of publication: Fine-tuned organic photoredox catalysts for fragmentation-alkynylation cascades of cyclic oxime ethers.
• Authors of publication: Le Vaillant, Franck; Garreau, Marion; Nicolai, Stefano; Gryn'ova, Ganna; Corminboeuf, Clemence; Waser, Jerome
• Journal of publication: Chemical science
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 27
• Pages of publication: 5883 - 5889
• a: 9 ± 0.0018 Å
• b: 19.58 ± 0.004 Å
• c: 23.93 ± 0.005 Å
• α: 77.99 ± 0.03°
• β: 83.67 ± 0.03°
• γ: 89.86 ± 0.03°
• Cell volume: 4098.6 ± 1.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1691
• Residual factor for significantly intense reflections: 0.072
• Weighted residual factors for significantly intense reflections: 0.1603
• Weighted residual factors for all reflections included in the refinement: 0.2145
• Goodness-of-fit parameter for all reflections included in the refinement: 0.946
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No