Information card for entry 7226488

Structure parameters

• Common name: CME
• Chemical name: CPB 2
• Formula: C21 H17 N O2
• Calculated formula: C21 H17 N O2
• SMILES: c12n(c3c(c2cccc1)cccc3)c1cccc(c1)C(=O)OCC
• Title of publication: Solution-state photophysics of N-carbazolyl benzoate esters: dual emission and order of states in twisted push-pull chromophores.
• Authors of publication: Lifshits, Liubov M.; Budkina, Darya S.; Singh, Varun; Matveev, Sergey M.; Tarnovsky, Alexander N.; Klosterman, Jeremy K.
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 39
• Pages of publication: 27671 - 27683
• a: 20.7631 ± 0.0005 Å
• b: 3.953 ± 0.0001 Å
• c: 18.9724 ± 0.0004 Å
• α: 90°
• β: 99.996 ± 0.001°
• γ: 90°
• Cell volume: 1533.55 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0548
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.0934
• Weighted residual factors for all reflections included in the refinement: 0.0995
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No