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Information card for entry 4500591
Preview
Coordinates | 4500591.cif |
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Original paper (by DOI) | HTML |
Formula | C23 H24 N5 O3 P |
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Calculated formula | C23 H24 N5 O3 P |
SMILES | P(=O)(Oc1ccccc1)(Oc1ccccc1)C(=C)CCCCn1cnc2c(ncnc12)N |
Title of publication | Alkynyl and Phosphonyl Substituted Nucleobases: A Case of Thermally Induced Conformational Polymorphism |
Authors of publication | Kumara Swamy, K. C.; Allu, Srinivasarao; Srinivas, Venu; Balaraman, E.; Kumar, K. V. P. Pavan |
Journal of publication | Crystal Growth & Design |
Year of publication | 2011 |
Journal volume | 11 |
Journal issue | 6 |
Pages of publication | 2302 |
a | 8.32 ± 0.001 Å |
b | 11.292 ± 0.001 Å |
c | 24.911 ± 0.002 Å |
α | 102.669 ± 0.006° |
β | 91.003 ± 0.005° |
γ | 91.806 ± 0.006° |
Cell volume | 2281.5 ± 0.4 Å3 |
Cell temperature | 298 ± 2 K |
Ambient diffraction temperature | 298 ± 2 K |
Number of distinct elements | 5 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.1619 |
Residual factor for significantly intense reflections | 0.0745 |
Weighted residual factors for significantly intense reflections | 0.1349 |
Weighted residual factors for all reflections included in the refinement | 0.1745 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.993 |
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/4500591.html
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