Information card for entry 7220455

Structure parameters

• Formula: C53 H21 F12 N5 Zn
• Calculated formula: C53 H21 F12 N5 Zn
• SMILES: [Zn]123(n4c5=C6c7[n]3c3=C(c8n2c(C2=c9[n]1c1C(=c4cc5)c4c(c1c9c1c2ccc(c1)C(F)(F)F)cc(cc4)C(F)(F)F)cc8)c1c(c3c7c2c6ccc(c2)C(F)(F)F)cc(cc1)C(F)(F)F)[n]1ccccc1
• Title of publication: Ring-fused porphyrins: extension of π-conjugation significantly affects the aromaticity and optical properties of the porphyrin π-systems and the Lewis acidity of the central metal ions.
• Authors of publication: Saegusa, Yuta; Ishizuka, Tomoya; Komamura, Keiyu; Shimizu, Soji; Kotani, Hiroaki; Kobayashi, Nagao; Kojima, Takahiko
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 22
• Pages of publication: 15001 - 15011
• a: 16.724 ± 0.013 Å
• b: 16.971 ± 0.014 Å
• c: 20.045 ± 0.016 Å
• α: 107.054 ± 0.011°
• β: 107.58 ± 0.01°
• γ: 105.011 ± 0.012°
• Cell volume: 4793 ± 7 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.189
• Residual factor for significantly intense reflections: 0.0835
• Weighted residual factors for significantly intense reflections: 0.1802
• Weighted residual factors for all reflections included in the refinement: 0.2096
• Goodness-of-fit parameter for all reflections included in the refinement: 0.838
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No