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Information card for entry 4510389
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Coordinates | 4510389.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | brucinium N-(4-nitrobenzoyl)-D-alaninate methanol disolvate |
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Formula | C35 H44 N4 O11 |
Calculated formula | C35 H44 N4 O11 |
SMILES | O1[C@H]2CC(=O)N3c4cc(OC)c(OC)cc4[C@]45[C@@H]3[C@H]2[C@@H]2C(=CC1)C[NH+](CC4)[C@H]5C2.[O-]C(=O)[C@H](NC(=O)c1ccc(N(=O)=O)cc1)C.OC.OC |
Title of publication | Seventeen-Membered Water Cluster Resulting from Recognition of Solvated Anions on Brucinium Corrugated Layers |
Authors of publication | Białońska, Agata; Ciunik, Zbigniew |
Journal of publication | Crystal Growth & Design |
Year of publication | 2014 |
Journal volume | 14 |
Journal issue | 5 |
Pages of publication | 2621 |
a | 7.668 ± 0.002 Å |
b | 12.341 ± 0.003 Å |
c | 35.548 ± 0.004 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 3363.9 ± 1.3 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 4 |
Space group number | 19 |
Hermann-Mauguin space group symbol | P 21 21 21 |
Hall space group symbol | P 2ac 2ab |
Residual factor for all reflections | 0.1049 |
Residual factor for significantly intense reflections | 0.0587 |
Weighted residual factors for significantly intense reflections | 0.1068 |
Weighted residual factors for all reflections included in the refinement | 0.1273 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.975 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/4510389.html
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