Information card for entry 1512175

Structure parameters

• Formula: C48 H34 Cl4 N4 O2
• Calculated formula: C48 H34 Cl4 N4 O2
• SMILES: c12c3c4cc(cc3c3c(c1c(cc(c2c1c4nc2ccccc2n1)c1ccc(cc1)C=O)c1ccc(cc1)C=O)nc1c(n3)cccc1)C(C)(C)C.C(Cl)Cl.C(Cl)Cl
• Title of publication: An Efficient Approach to the Synthesis of Novel Pyrene-Fused Azaacenes
• Authors of publication: Feng, Xing; Iwanaga, Fumitaka; Hu, Jian-Yong; Tomiyasu, Hirotsugu; Nakano, Masahiro; Redshaw, Carl; Elsegood, Mark R. J.; Yamato, Takehiko
• Journal of publication: Organic Letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 14
• Pages of publication: 3594
• a: 11.548 ± 0.0006 Å
• b: 18.7363 ± 0.0009 Å
• c: 18.7916 ± 0.0009 Å
• α: 90°
• β: 106.296 ± 0.0007°
• γ: 90°
• Cell volume: 3902.5 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.0599
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.1354
• Weighted residual factors for all reflections included in the refinement: 0.1447
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No