Information card for entry 4032724

Structure parameters

• Formula: C55 H29 F12 N5 Ni
• Calculated formula: C55 H29 F12 N5 Ni
• SMILES: [Ni]123[n]4c5C(=c6[n]2c(C(=c2n1c(=C(c1c3c(C(=c4cc5)c3ccc(cc3)C(F)(F)F)c([nH]1)/C=C\c1ncccc1)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: 10.5193 ± 0.0007 Å
• b: 14.9054 ± 0.001 Å
• c: 17.3335 ± 0.0011 Å
• α: 72.95 ± 0.005°
• β: 89.888 ± 0.006°
• γ: 80.191 ± 0.006°
• Cell volume: 2557 ± 0.3 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: 0.1384
• Residual factor for significantly intense reflections: 0.0904
• Weighted residual factors for significantly intense reflections: 0.218
• Weighted residual factors for all reflections included in the refinement: 0.2412
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No