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Information card for entry 4116555
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Coordinates | 4116555.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | SeTripyrrane |
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Formula | C26 H22 N2 Se |
Calculated formula | C26 H22 N2 Se |
SMILES | [se]1c(ccc1[C@@H](c1ccccc1)c1[nH]ccc1)[C@@H](c1ccccc1)c1[nH]ccc1 |
Title of publication | Novel Core-Modified Expanded Porphyrins with meso-Aryl Substituents: Synthesis, Spectral and Structural Characterization |
Authors of publication | Seenichamy Jeyaprakash Narayanan; Bashyam Sridevi; Tavarekere K. Chandrashekar; Ashwani Vij; Raja Roy |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 1999 |
Journal volume | 121 |
Pages of publication | 9053 - 9068 |
a | 5.9753 ± 0.0001 Å |
b | 13.1916 ± 0.0002 Å |
c | 26.6852 ± 0.0006 Å |
α | 90° |
β | 94.272 ± 0.001° |
γ | 90° |
Cell volume | 2097.58 ± 0.07 Å3 |
Cell temperature | 213 ± 2 K |
Ambient diffraction temperature | 213 ± 2 K |
Number of distinct elements | 4 |
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 | 0.1007 |
Residual factor for significantly intense reflections | 0.0629 |
Weighted residual factors for significantly intense reflections | 0.0903 |
Weighted residual factors for all reflections included in the refinement | 0.0995 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.121 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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