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Information card for entry 1506757
Preview
Coordinates | 1506757.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C82 H150 F10 N8 O S3 |
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Calculated formula | C164 H116 F20 N8 S6 |
SMILES | Fc1c(C2=c3nc(C(=c4sc(cc4)=C(c4nc(cc4)=C(c4nc(=C(c5sc(c6sc(cc6)C(c6c(cc(C)cc6C)C)=c6nc2cc6)cc5)c2c(C)cc(cc2C)C)cc4)c2c(F)c(F)c(F)c(F)c2F)c2c(cc(cc2C)C)C)c2c(C)cc(cc2C)C)cc3)c(F)c(F)c(F)c1F |
Title of publication | Aromatic core-modified twisted heptaphyrins[1.1.1.1.1.1.0]: syntheses and structural characterization. |
Authors of publication | Rath, Harapriya; Sankar, Jeyaraman; PrabhuRaja, Viswanathan; Chandrashekar, Tavarekere K.; Joshi, Bhawani S. |
Journal of publication | Organic letters |
Year of publication | 2005 |
Journal volume | 7 |
Journal issue | 24 |
Pages of publication | 5445 - 5448 |
a | 22.577 ± 0.005 Å |
b | 20.294 ± 0.004 Å |
c | 37.95 ± 0.008 Å |
α | 90° |
β | 92.06 ± 0.03° |
γ | 90° |
Cell volume | 17377 ± 6 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 6 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.2069 |
Residual factor for significantly intense reflections | 0.1034 |
Weighted residual factors for significantly intense reflections | 0.2533 |
Weighted residual factors for all reflections included in the refinement | 0.2986 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.9 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/1506757.html
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Users of the data should acknowledge the original authors of the
structural data.