Information card for entry 4027603

Structure parameters

• Formula: C46 H56 N2
• Calculated formula: C46 H56 N2
• SMILES: n1(c2ccc(cc2c2cc(cc(c12)C#Cc1cc(cc2c3cc(ccc3n(c12)CC)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C)CC
• Title of publication: Bicarbazoles: Systematic Structure-Property Investigations on a Series of Conjugated Carbazole Dimers
• Authors of publication: Shin-ichiro Kato; Hiroto Noguchi; Atsushi Kobayashi; Toshitada Yoshihara; Seiji Tobita; Yosuke Nakamura
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 9120 - 9133
• a: 12.5742 ± 0.0014 Å
• b: 10.484 ± 0.0011 Å
• c: 14.8433 ± 0.0015 Å
• α: 90 ± 0.001°
• β: 96.8734 ± 0.001°
• γ: 90 ± 0.001°
• Cell volume: 1942.7 ± 0.4 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 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: 0.0593
• Residual factor for significantly intense reflections: 0.0555
• Weighted residual factors for significantly intense reflections: 0.127
• Weighted residual factors for all reflections included in the refinement: 0.1292
• Goodness-of-fit parameter for all reflections included in the refinement: 1.119
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No