Information card for entry 7151777

Structure parameters

• Formula: C45 H33 N5 O3
• Calculated formula: C45 H33 N5 O3
• SMILES: C1(=c2ccc(=C(c3nc(=C(c4ccc(C(=c5cc(c1n5)N(=O)=O)c1ccccc1)[nH]4)c1ccccc1)cc3)c1ccccc1)[nH]2)c1ccccc1.OC
• Title of publication: Unexpected hydroxylamine-induced ring-closure reactions of meso-tetraphenylsecochlorin bisaldehyde.
• Authors of publication: Akhigbe, Joshua; Peters, Gretchen; Zeller, Matthias; Brückner, Christian
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2011
• Journal volume: 9
• Journal issue: 7
• Pages of publication: 2306 - 2313
• a: 38.963 ± 0.016 Å
• b: 9.07 ± 0.004 Å
• c: 25.863 ± 0.011 Å
• α: 90°
• β: 130.953 ± 0.005°
• γ: 90°
• Cell volume: 6903 ± 5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1951
• Residual factor for significantly intense reflections: 0.0855
• Weighted residual factors for significantly intense reflections: 0.2202
• Weighted residual factors for all reflections included in the refinement: 0.2784
• Goodness-of-fit parameter for all reflections included in the refinement: 0.961
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No