Information card for entry 4021235

Structure parameters

• Formula: C110 H130 N4 O4
• Calculated formula: C110 H130 N4 O4
• SMILES: n1(c2C(c3n(c(C(c4n(c(C(c5n(c(C(c1cc2)=C1C=C(C(=O)C(=C1)C(C)(C)C)C(C)(C)C)cc5)Cc1ccccc1)=C1C=C(C(=O)C(=C1)C(C)(C)C)C(C)(C)C)cc4)Cc1ccccc1)=C1C=C(C(=O)C(=C1)C(C)(C)C)C(C)(C)C)cc3)Cc1ccccc1)=C1C=C(C(=O)C(=C1)C(C)(C)C)C(C)(C)C)Cc1ccccc1.CCCCCC
• Title of publication: Highly Nonplanar, Electron Deficient, N-Substituted tetra-Oxocyclohexadienylidene Porphyrinogens: Structural, Computational, and Electrochemical Investigations
• Authors of publication: Jonathan P. Hill; Ian J. Hewitt; Christopher E. Anson; Annie K. Powell; Amy Lea McCarty; Paul A. Karr; Melvin E. Zandler; Francis D'Souza
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2004
• Journal volume: 69
• Pages of publication: 5861 - 5869
• a: 22.669 ± 0.007 Å
• b: 20.1 ± 0.006 Å
• c: 23.474 ± 0.007 Å
• α: 90°
• β: 118.169 ± 0.004°
• γ: 90°
• Cell volume: 9429 ± 5 ų
• Cell temperature: 220 ± 2 K
• Ambient diffraction temperature: 220 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No