Information card for entry 7153723

Structure parameters

• Formula: C48.5 H48.5 Cl1.5 N2 S
• Calculated formula: C48.5 H48.5 Cl1.5 N2 S
• SMILES: c12cc(cc3c1[nH]c1c3cc(cc1c1ccc(c3cc(cc4c3[nH]c3c4cc(cc3C#CC#C2)C(C)(C)C)C(C)(C)C)s1)C(C)(C)C)C(C)(C)C.C(Cl)(Cl)Cl
• Title of publication: Synthesis of carbazole-based hetero-core-modified porphyrins.
• Authors of publication: Maeda, Chihiro; Masuda, Motoki; Yoshioka, Naoki
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 17
• Pages of publication: 2656 - 2662
• a: 15.7704 ± 0.0009 Å
• b: 17.0399 ± 0.0009 Å
• c: 17.7847 ± 0.0009 Å
• α: 82.212 ± 0.001°
• β: 72.642 ± 0.002°
• γ: 85.179 ± 0.002°
• Cell volume: 4514.7 ± 0.4 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0885
• Residual factor for significantly intense reflections: 0.0642
• Weighted residual factors for significantly intense reflections: 0.1751
• Weighted residual factors for all reflections included in the refinement: 0.1934
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No