Information card for entry 7113150

Structure parameters

• Formula: C48 H34 N4 O
• Calculated formula: C48 H34 N4 O
• SMILES: c1(c2c3c(C(=c4ccc(=C(c5ccc(=C(c6ccc(C=2c2ccccc2)n6C=C3)c2ccccc2)n5)c2ccccc2)[nH]4)c2ccccc2)n1)OCC
• Title of publication: Endocyclic extension of porphyrin π-system in etheno-bridged N-confused tetraphenylporphyrin
• Authors of publication: Toganoh, Motoki; Kimura, Tomoyuki; Furuta, Hiroyuki
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2008
• Journal issue: 1
• Pages of publication: 102 - 104
• a: 9.648 ± 0.003 Å
• b: 13.477 ± 0.004 Å
• c: 15.109 ± 0.004 Å
• α: 82.536 ± 0.006°
• β: 74.261 ± 0.006°
• γ: 82.981 ± 0.006°
• Cell volume: 1867.1 ± 0.9 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 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: 0.2142
• Residual factor for significantly intense reflections: 0.0866
• Weighted residual factors for significantly intense reflections: 0.1854
• Weighted residual factors for all reflections included in the refinement: 0.2415
• Goodness-of-fit parameter for all reflections included in the refinement: 0.929
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7102770
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No