Information card for entry 1504772

Structure parameters

• Chemical name: 3,6-di-(tert-butyl)-9-{4-(hexatriynyl)phenyl}carbazole
• Formula: C32 H29 N
• Calculated formula: C32 H29 N
• SMILES: n1(c2ccc(cc2c2cc(ccc12)C(C)(C)C)C(C)(C)C)c1ccc(cc1)C#CC#CC#C
• Title of publication: Synthesis and crystal structures of isolable terminal aryl hexatriyne and octatetrayne derivatives: Ar-(C triple bond C)nH (n = 3, 4).
• Authors of publication: Wang, Changsheng; Batsanov, Andrei S.; West, Kara; Bryce, Martin R.
• Journal of publication: Organic letters
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 14
• Pages of publication: 3069 - 3072
• a: 5.824 ± 0.001 Å
• b: 19.988 ± 0.002 Å
• c: 21.42 ± 0.002 Å
• α: 90°
• β: 96.61 ± 0.01°
• γ: 90°
• Cell volume: 2476.9 ± 0.5 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 3
• 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: 0.0652
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.1173
• Weighted residual factors for all reflections included in the refinement: 0.1282
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No