Information card for entry 1508890

Structure parameters

• Formula: C50 H50 N2 Se2
• Calculated formula: C48 H50 N2 Se2
• SMILES: [se]1c2c3c4c(c5cc(C(C)(C)C)cc(c5[nH]4)c4[se]c(c5c6c(cc(C(C)(C)C)c5)c5cc(C(C)(C)C)cc(c5[nH]6)c1cc2)cc4)cc(C(C)(C)C)c3
• 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: 10.1478 ± 0.0008 Å
• b: 12.6951 ± 0.0012 Å
• c: 16.6983 ± 0.0012 Å
• α: 90.204 ± 0.004°
• β: 104.566 ± 0.003°
• γ: 111.507 ± 0.002°
• Cell volume: 1926.1 ± 0.3 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 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: 0.0856
• Residual factor for significantly intense reflections: 0.0709
• Weighted residual factors for significantly intense reflections: 0.2163
• Weighted residual factors for all reflections included in the refinement: 0.273
• Goodness-of-fit parameter for all reflections included in the refinement: 1.253
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No