Information card for entry 7217840

Structure parameters

• Formula: C30 H21 N5
• Calculated formula: C30 H21 N5
• SMILES: [nH]1c(cc(c1N=c1nc(cc1c1ccccc1)c1ncccc1)c1ccccc1)c1ccccn1
• 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: 5.6755 ± 0.0002 Å
• b: 11.9628 ± 0.0004 Å
• c: 16.5633 ± 0.0006 Å
• α: 90°
• β: 91.632 ± 0.002°
• γ: 90°
• Cell volume: 1124.11 ± 0.07 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1853
• Residual factor for significantly intense reflections: 0.179
• Weighted residual factors for significantly intense reflections: 0.3067
• Weighted residual factors for all reflections included in the refinement: 0.3091
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No