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Information card for entry 1508176
Preview
Coordinates | 1508176.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | 6MesDACStilbene |
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Formula | C38 H40 N2 O2 |
Calculated formula | C38 H40 N2 O2 |
SMILES | N1(C2(N(C(=O)C(C1=O)(C)C)c1c(cc(cc1C)C)C)[C@@H](c1ccccc1)[C@@H]2c1ccccc1)c1c(cc(cc1C)C)C.N1(C2(N(C(=O)C(C1=O)(C)C)c1c(cc(cc1C)C)C)[C@H](c1ccccc1)[C@H]2c1ccccc1)c1c(cc(cc1C)C)C |
Title of publication | Diamidocarbenes as versatile and reversible [2 + 1] cycloaddition reagents. |
Authors of publication | Moerdyk, Jonathan P.; Bielawski, Christopher W. |
Journal of publication | Nature chemistry |
Year of publication | 2012 |
Journal volume | 4 |
Journal issue | 4 |
Pages of publication | 275 - 280 |
a | 10.823 ± 0.0002 Å |
b | 16.686 ± 0.0003 Å |
c | 34.964 ± 0.0005 Å |
α | 90° |
β | 94.576 ± 0.0007° |
γ | 90° |
Cell volume | 6294.11 ± 0.19 Å3 |
Cell temperature | 120 ± 2 K |
Ambient diffraction temperature | 120 ± 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 | 0.1126 |
Residual factor for significantly intense reflections | 0.0577 |
Weighted residual factors for significantly intense reflections | 0.1308 |
Weighted residual factors for all reflections included in the refinement | 0.168 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.006 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1508176.cif |
120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1508176.cif |
62722 | 2012-07-09 | cif/ Adding structures of 1508176 via cif-deposit CGI script. |
1508176.cif |
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Users of the data should acknowledge the original authors of the
structural data.