Information card for entry 1554057

Structure parameters

• Chemical name: 5,9,14,18-tetradecyloxy-dinaphto[2,3-a:2,3-h]phenazine
• Formula: C68 H96 N2 O4
• Calculated formula: C68 H96 N2 O4
• SMILES: O(c1c2ccccc2c(OCCCCCCCCCC)c2c1c1nc3c(nc1cc2)c1c(OCCCCCCCCCC)c2ccccc2c(OCCCCCCCCCC)c1cc3)CCCCCCCCCC
• Title of publication: Structural, Spectroscopic, Electrochemical, and Electroluminescent Properties of Tetraalkoxydinaphthophenazines: New Solution-Processable Nonlinear Azaacenes
• Authors of publication: Kotwica, Kamil; Bujak, Piotr; Wamil, Damian; Pieczonka, Adam; Wiosna-Salyga, Gabriela; Gunka, Piotr A.; Jaroch, Tomasz; Nowakowski, Robert; Luszczynska, Beata; Witkowska, Ewelina; Glowacki, Ireneusz; Ulanski, Jacek; Zagorska, Malgorzata; Pron, Adam
• Journal of publication: The Journal of Physical Chemistry C
• Year of publication: 2015
• Journal volume: 119
• Journal issue: 19
• Pages of publication: 10700
• a: 9.8574 ± 0.0005 Å
• b: 17.6322 ± 0.0007 Å
• c: 17.7861 ± 0.0008 Å
• α: 68.547 ± 0.004°
• β: 87.477 ± 0.004°
• γ: 89.776 ± 0.004°
• Cell volume: 2874.1 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 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: 0.1066
• Residual factor for significantly intense reflections: 0.0686
• Weighted residual factors for significantly intense reflections: 0.2049
• Weighted residual factors for all reflections included in the refinement: 0.2499
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No