Information card for entry 1508889

Structure parameters

• Formula: C54 H62 N2 O4
• Calculated formula: C54 H62 N2 O4
• SMILES: O(C1=CC#Cc2c3[nH]c4c(C#CC=C(OCCOC)c5c6[nH]c7c1cc(cc7c6cc(C(C)(C)C)c5)C(C)(C)C)cc(cc4c3cc(c2)C(C)(C)C)C(C)(C)C)CCOC
• Title of publication: Synthesis of Carbazole-Based Selenaporphyrin via Annulation.
• Authors of publication: Masuda, Motoki; Maeda, Chihiro; Yoshioka, Naoki
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 3
• Pages of publication: 578 - 581
• a: 10.8252 ± 0.0002 Å
• b: 14.0413 ± 0.0003 Å
• c: 16.0269 ± 0.0003 Å
• α: 80.5192 ± 0.0013°
• β: 80.3028 ± 0.0012°
• γ: 76.9564 ± 0.0013°
• Cell volume: 2318.87 ± 0.08 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1387
• Residual factor for significantly intense reflections: 0.089
• Weighted residual factors for significantly intense reflections: 0.232
• Weighted residual factors for all reflections included in the refinement: 0.2659
• Goodness-of-fit parameter for all reflections included in the refinement: 1.362
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No