Information card for entry 7217839

Structure parameters

• Formula: C34 H27 N3 O2
• Calculated formula: C34 H27 N3 O2
• SMILES: O(c1c(c2[nH]c(N=c3nc(cc3c3ccccc3)c3c(OC)cccc3)c(c2)c2ccccc2)cccc1)C
• Title of publication: Introducing asymmetry in tetradentate azadipyrromethene chromophores: a systematic study of the impact on electronic and photophysical properties.
• Authors of publication: Bessette, André; Cibian, Mihaela; Bélanger, Francis; Désilets, Denis; Hanan, Garry S.
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 40
• Pages of publication: 22207 - 22221
• a: 14.2562 ± 0.0001 Å
• b: 14.1356 ± 0.0001 Å
• c: 14.3787 ± 0.0001 Å
• α: 90°
• β: 117.825°
• γ: 90°
• Cell volume: 2562.57 ± 0.03 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0362
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0883
• Weighted residual factors for all reflections included in the refinement: 0.0884
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No