Information card for entry 1545926

Structure parameters

• Formula: C32 H42
• Calculated formula: C32 H42
• SMILES: c1(ccc2ccc3c(ccc4ccc1c2c34)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: 7.75029 ± 0.00012 Å
• b: 34.4156 ± 0.0005 Å
• c: 9.25694 ± 0.00017 Å
• α: 90°
• β: 94.6142 ± 0.0015°
• γ: 90°
• Cell volume: 2461.11 ± 0.07 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 2
• 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: 0.0504
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.1106
• Weighted residual factors for all reflections included in the refinement: 0.1201
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No