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Information card for entry 4511561
Preview
Coordinates | 4511561.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C23 H25 N11 O16 |
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Calculated formula | C23 H25 N11 O16 |
SMILES | c1c(c([O-])c(cc1N(=O)=O)N(=O)=O)N(=O)=O.c1c(c([O-])c(cc1N(=O)=O)N(=O)=O)N(=O)=O.C(=O)(C[N+](C)(C)C)[O-].c1[nH]cc[nH+]1.c1[nH]cc[nH+]1 |
Title of publication | Two Concomitant Polymorphs of a Supramolecular Model of the Asp···His···Ser Catalytic Triad |
Authors of publication | MacDonald, John C.; Yigit, Mehmet V.; Mychajlonka, Kyle |
Journal of publication | Crystal Growth & Design |
Year of publication | 2005 |
Journal volume | 5 |
Journal issue | 6 |
Pages of publication | 2248 |
a | 7.604 ± 0.008 Å |
b | 13.403 ± 0.004 Å |
c | 16.366 ± 0.008 Å |
α | 109.47 ± 0.03° |
β | 98.36 ± 0.06° |
γ | 99.17 ± 0.05° |
Cell volume | 1516.8 ± 1.9 Å3 |
Cell temperature | 297 ± 2 K |
Ambient diffraction temperature | 297 ± 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 | 0.1103 |
Residual factor for significantly intense reflections | 0.0778 |
Weighted residual factors for significantly intense reflections | 0.2249 |
Weighted residual factors for all reflections included in the refinement | 0.2537 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.056 |
Diffraction radiation wavelength | 0.71069 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/4511561.html
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Users of the data should acknowledge the original authors of the
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