Information card for entry 4028252

Structure parameters

• Common name: 22-thia-1,5-naphthiporphyrin
• Formula: C52 H36 N2 S
• Calculated formula: C52 H36 N2 S
• SMILES: S1C2C=CC1=C(c1ccc(cc1)C)c1nc(=C(c3c4c(c(ccc4)C(=c4nc(C=2c2ccc(cc2)C)cc4)c2ccccc2)ccc3)c2ccccc2)cc1
• Title of publication: Incorporation of the 1,5-Naphthalene Subunit into Heteroporphyrin Structure: Toward Helical Aceneporphyrinoids
• Authors of publication: Bartosz Szyszko; Ewa Pacholska-Dudziak; Lechosław Latos-Grażyński
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 5090 - 5095
• a: 10.894 ± 0.002 Å
• b: 13.964 ± 0.003 Å
• c: 14.328 ± 0.003 Å
• α: 84.56 ± 0.03°
• β: 69.02 ± 0.03°
• γ: 68.47 ± 0.03°
• Cell volume: 1891.5 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1211
• Residual factor for significantly intense reflections: 0.0611
• Weighted residual factors for significantly intense reflections: 0.1494
• Weighted residual factors for all reflections included in the refinement: 0.1728
• Goodness-of-fit parameter for all reflections included in the refinement: 0.938
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No