Information card for entry 1545776

Structure parameters

• Formula: C64 H82
• Calculated formula: C64 H82
• SMILES: c1(ccc2ccc3c(cc(c4ccc1c2c34)c1c2ccc3c(ccc4ccc(c(c1)CCCCCCCC)c2c34)CCCCCCCC)CCCCCCCC)CCCCCCCC
• Title of publication: Nodal Arrangement of HOMO Controls the Turning On/Off the Electronic Coupling in Isomeric Polypyrene Wires
• Authors of publication: Ivanov, Maxim V.; Thakur, Khushabu; Boddeda, Anitha; Wang, Denan; Rathore, Rajendra
• Journal of publication: The Journal of Physical Chemistry C
• Year of publication: 2017
• Journal volume: 121
• Journal issue: 17
• Pages of publication: 9202
• a: 16.3409 ± 0.0006 Å
• b: 9.0662 ± 0.0003 Å
• c: 35.1804 ± 0.0013 Å
• α: 90°
• β: 101.985 ± 0.004°
• γ: 90°
• Cell volume: 5098.4 ± 0.3 ų
• Cell temperature: 99.9 ± 0.2 K
• Ambient diffraction temperature: 99.9 ± 0.2 K
• Number of distinct elements: 2
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0832
• Residual factor for significantly intense reflections: 0.0542
• Weighted residual factors for significantly intense reflections: 0.153
• Weighted residual factors for all reflections included in the refinement: 0.1822
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No