Information card for entry 4124934

Structure parameters

• Formula: C44 H30 Cl2 N2 S
• Calculated formula: C44 H30 Cl2 N2 S
• SMILES: ClCCl.s1c2ccc1C(=c1nc(cc1)C(=c1[nH]c(cc1)=C(c1cc3c2cccc3cc1)c1ccccc1)c1ccccc1)c1ccccc1
• Title of publication: 2-(Naphthalen-1-yl)thiophene as a New Motif for Porphyrinoids: Meso-Fused Carbaporphyrin.
• Authors of publication: Hong, Jung-Ho; Aslam, Adil S.; Ishida, Masatoshi; Mori, Shigeki; Furuta, Hiroyuki; Cho, Dong-Gyu
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 15
• Pages of publication: 4992 - 4995
• a: 9.26 ± 0.006 Å
• b: 13.682 ± 0.009 Å
• c: 14.851 ± 0.009 Å
• α: 108.401 ± 0.003°
• β: 98.141 ± 0.005°
• γ: 109.143 ± 0.008°
• Cell volume: 1622.3 ± 1.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1109
• Residual factor for significantly intense reflections: 0.0891
• Weighted residual factors for significantly intense reflections: 0.2187
• Weighted residual factors for all reflections included in the refinement: 0.236
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No