Information card for entry 4344104

Structure parameters

• Chemical name: 5,10,15,20-tetraphenyl-21-oxyazuliporphyrin
• Formula: C51 H35 Cl2 N3 O
• Calculated formula: C50 H33 N3 O
• SMILES: C12=C3C=CC=CC=C3C(=C(c3ccccc3)c3ccc(C(c4ccccc4)=c4ccc(C(c5ccccc5)=c5ccc(=C1c1ccccc1)[nH]5)n4)[nH]3)C2=O
• Title of publication: Preparation, Structural Characterization, Assessment of Potential Antiaromaticity and Metalation of 21-Oxyazuliporphyrins.
• Authors of publication: Lash, Timothy D.; Colby, Denise A.; El-Beck, Jessica A; AbuSalim, Deyaa I.; Ferrence, Gregory M.
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 18
• Pages of publication: 9174 - 9187
• a: 10.0414 ± 0.0013 Å
• b: 12.5458 ± 0.0016 Å
• c: 32.369 ± 0.004 Å
• α: 90°
• β: 96.297 ± 0.003°
• γ: 90°
• Cell volume: 4053.2 ± 0.9 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 5
• 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: 0.1046
• Residual factor for significantly intense reflections: 0.0643
• Weighted residual factors for significantly intense reflections: 0.1709
• Weighted residual factors for all reflections included in the refinement: 0.1961
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No