Information card for entry 7226487

Structure parameters

• Common name: CDME
• Formula: C22 H17 N O4
• Calculated formula: C22 H17 N O4
• SMILES: n1(c2ccccc2c2ccccc12)c1cc(cc(c1)C(=O)OC)C(=O)OC
• 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: 7.3977 ± 0.0005 Å
• b: 11.6656 ± 0.0007 Å
• c: 20.3981 ± 0.0013 Å
• α: 76.247 ± 0.003°
• β: 83.564 ± 0.003°
• γ: 88.301 ± 0.004°
• Cell volume: 1699.07 ± 0.19 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0645
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.1004
• Weighted residual factors for all reflections included in the refinement: 0.109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No