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Information card for entry 4028253
Preview
Coordinates | 4028253.cif |
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Original paper (by DOI) | HTML |
Common name | 22-selena-1,5-naphthiporphyrin |
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Formula | C52 H36 N2 Se |
Calculated formula | C52 H36 N2 Se |
SMILES | [Se]1C2=C(c3nc(=C(c4c5c(c(ccc5)C(=c5nc(C(=C1C=C2)c1ccc(cc1)C)cc5)c1ccccc1)ccc4)c1ccccc1)cc3)c1ccc(cc1)C |
Title of publication | Incorporation of the 1,5-Naphthalene Subunit into Heteroporphyrin Structure: Toward Helical Aceneporphyrinoids |
Authors of publication | Bartosz Szyszko; Ewa Pacholska-Dudziak; Lechosław Latos-Grażyński |
Journal of publication | Journal of Organic Chemistry |
Year of publication | 2013 |
Journal volume | 78 |
Pages of publication | 5090 - 5095 |
a | 10.781 ± 0.003 Å |
b | 14.138 ± 0.004 Å |
c | 14.357 ± 0.004 Å |
α | 86.03 ± 0.03° |
β | 70.24 ± 0.03° |
γ | 67.79 ± 0.03° |
Cell volume | 1902.4 ± 1.1 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 4 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.046 |
Residual factor for significantly intense reflections | 0.0344 |
Weighted residual factors for significantly intense reflections | 0.0729 |
Weighted residual factors for all reflections included in the refinement | 0.0771 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
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/4028253.html
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Users of the data should acknowledge the original authors of the
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