Information card for entry 4027604

Structure parameters

• Formula: C46 H58 N2
• Calculated formula: C46 H58 N2
• SMILES: c12ccc(cc1c1c(n2CC)c(/C=C/c2cc(cc3c4c(ccc(c4)C(C)(C)C)n(c23)CC)C(C)(C)C)cc(c1)C(C)(C)C)C(C)(C)C
• 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: 11.3501 ± 0.0009 Å
• b: 10.9536 ± 0.0008 Å
• c: 15.5409 ± 0.0013 Å
• α: 90 ± 0.001°
• β: 97.3418 ± 0.0011°
• γ: 90 ± 0.001°
• Cell volume: 1916.3 ± 0.3 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0558
• Residual factor for significantly intense reflections: 0.0538
• Weighted residual factors for significantly intense reflections: 0.1337
• Weighted residual factors for all reflections included in the refinement: 0.1354
• Goodness-of-fit parameter for all reflections included in the refinement: 1.122
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No