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Information card for entry 7113084
Preview
Coordinates | 7113084.cif |
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Original paper (by DOI) | HTML |
Common name | doublyfusedrubyrin |
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Formula | C64 H52 N2 S6 |
Calculated formula | C64 H52 N2 S6 |
SMILES | c12C(c3c(cc(cc3C)C)C)=c3nc(cc3)C(c3c(cc(cc3C)C)C)=c3sc4c(sc5c4sc(c5)=C(c4c(cc(cc4C)C)C)c4nc(cc4)=C(c4c(cc(cc4C)C)C)c4sc5c(s1)c(c2)sc5c4)c3 |
Title of publication | Fused core-modified meso-aryl expanded porphyrins. |
Authors of publication | Chandrashekar, T. K.; Prabhuraja, V.; Gokulnath, S.; Sabarinathan, R.; Srinivasan, A. |
Journal of publication | Chemical communications (Cambridge, England) |
Year of publication | 2010 |
Journal volume | 46 |
Journal issue | 32 |
Pages of publication | 5915 - 5917 |
a | 14.784 ± 0.003 Å |
b | 15.083 ± 0.003 Å |
c | 16.781 ± 0.007 Å |
α | 90° |
β | 117.69 ± 0.02° |
γ | 90° |
Cell volume | 3313.4 ± 1.8 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 4 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.3387 |
Residual factor for significantly intense reflections | 0.2268 |
Weighted residual factors for significantly intense reflections | 0.5036 |
Weighted residual factors for all reflections included in the refinement | 0.5968 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.755 |
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/7113084.html
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