Information card for entry 4032725

Structure parameters

• Formula: C55 H28 Ag F12 N5
• Calculated formula: C55 H28 Ag F12 N5
• SMILES: [Ag]123[n]4c5=C(c6[n]2c(=C(c2[n]1c(=C(c1c3c(=C(c4cc5)c3ccc(cc3)C(F)(F)F)nc1/C=C/c1ccccn1)c1ccc(cc1)C(F)(F)F)cc2)c1ccc(cc1)C(F)(F)F)cc6)c1ccc(cc1)C(F)(F)F
• Title of publication: Tautomerism-Induced Cis-Trans Isomerization of Pyridylethenyl N-Confused Porphyrin.
• Authors of publication: Sakashita, Ryuichi; Oka, Yasutaka; Akimaru, Hisanori; Kesavan, Praseetha E.; Ishida, Masatoshi; Toganoh, Motoki; Ishizuka, Tomoya; Mori, Shigeki; Furuta, Hiroyuki
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 16
• Pages of publication: 8686 - 8696
• a: 29.698 ± 0.019 Å
• b: 16.005 ± 0.01 Å
• c: 22.173 ± 0.014 Å
• α: 90°
• β: 107.336 ± 0.007°
• γ: 90°
• Cell volume: 10060 ± 11 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1276
• Residual factor for significantly intense reflections: 0.0863
• Weighted residual factors for significantly intense reflections: 0.1852
• Weighted residual factors for all reflections included in the refinement: 0.2131
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No