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Information card for entry 7220453
Preview
Coordinates | 7220453.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C77 H67 Cl2 N5 Zn |
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Calculated formula | C77 H67 Cl2 N5 Zn |
SMILES | [Zn]123([n]4c5=C6c7n3c3C(=c8[n]2c(C2=c9n1c1=C(c4cc5)c4c(c1c9c1c2ccc(c1)C(C)(C)C)cc(cc4)C(C)(C)C)cc8)c1c(c3c7c2c6ccc(c2)C(C)(C)C)cc(cc1)C(C)(C)C)[n]1ccccc1.c1(ccccc1)Cl.c1(ccccc1)Cl |
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 | 17.737 ± 0.002 Å |
b | 18.295 ± 0.003 Å |
c | 19.069 ± 0.003 Å |
α | 90° |
β | 92.168 ± 0.002° |
γ | 90° |
Cell volume | 6183.4 ± 1.6 Å3 |
Cell temperature | 120 ± 2 K |
Ambient diffraction temperature | 120 ± 2 K |
Number of distinct elements | 5 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/a 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.0397 |
Residual factor for significantly intense reflections | 0.0331 |
Weighted residual factors for significantly intense reflections | 0.0872 |
Weighted residual factors for all reflections included in the refinement | 0.0916 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/7220453.html
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