Information card for entry 4115562

Structure parameters

• Formula: C48 H31 N3 S2
• Calculated formula: C48 H31 N3 S2
• SMILES: s1c2=C(c3nc(=C(c4cc([nH]c4)C(=c4nc(C(=c5sc(=c1cc2)cc5)c1ccccc1)cc4)c1ccccc1)c1ccccc1)cc3)c1ccccc1
• Title of publication: N-Confused Expanded Porphyrin: First Example of a Modified Sapphyrin with an Inverted N-Confused Pyrrole Ring
• Authors of publication: Simi K. Pushpan; Alagar Srinivasan; Venkataramanarao G. Anand; Sundararaman Venkatraman; Tavarekere K. Chandrashekar; Bhavani S. Joshi; Raja Roy; Hiroyuki Furuta
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2001
• Journal volume: 123
• Pages of publication: 5138 - 5139
• a: 16.9197 ± 0.0007 Å
• b: 19.477 ± 0.001 Å
• c: 12.7815 ± 0.0005 Å
• α: 96.889 ± 0.002°
• β: 101.353 ± 0.005°
• γ: 75.1 ± 0.009°
• Cell volume: 3980.1 ± 0.3 ų
• Cell temperature: 296.2 K
• Ambient diffraction temperature: 296.2 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: 0.075
• Residual factor for significantly intense reflections: 0.075
• Weighted residual factors for all reflections: 0.124
• Weighted residual factors for all reflections included in the refinement: 0.124
• Goodness-of-fit parameter for all reflections: 0.438
• Goodness-of-fit parameter for all reflections included in the refinement: 0.44
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No