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Information card for entry 4506859
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Coordinates | 4506859.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | C4 Tail |
---|---|
Formula | C36 H50 N2 O6 |
Calculated formula | C36 H50 N2 O6 |
SMILES | C1(=O)C2(Cc3c(ccc(c3C2)OCCCC)OCCCC)NC(=O)C2(Cc3c(OCCCC)ccc(c3C2)OCCCC)N1 |
Title of publication | Organic Crystal Engineering with 1,4-Piperazine-2,5-diones. 8. Synthesis, Crystal Packing, and Thermochemistry of Piperazinediones Derived from 2-Amino-4,7-dialkoxyindan-2-carboxylic Acids |
Authors of publication | Wells, Kirk E.; Weatherhead, Robin A.; Murigi, Francis N.; Nichol, Gary S.; Carducci, Michael D.; Selby, Hugh D.; Mash, Eugene A. |
Journal of publication | Crystal Growth & Design |
Year of publication | 2012 |
Journal volume | 12 |
Journal issue | 10 |
Pages of publication | 5056 |
a | 14.6172 ± 0.0019 Å |
b | 6.038 ± 0.0008 Å |
c | 19.251 ± 0.003 Å |
α | 90° |
β | 92.895 ± 0.003° |
γ | 90° |
Cell volume | 1696.9 ± 0.4 Å3 |
Cell temperature | 170 ± 2 K |
Ambient diffraction temperature | 170 ± 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 | 0.0734 |
Residual factor for significantly intense reflections | 0.0503 |
Weighted residual factors for significantly intense reflections | 0.1205 |
Weighted residual factors for all reflections included in the refinement | 0.1364 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
179604 (current) | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/68. |
4506859.cif |
91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4506859.cif |
71846 | 2013-01-21 | cif/ Adding structures of 4506859 via cif-deposit CGI script. |
4506859.cif |
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Users of the data should acknowledge the original authors of the
structural data.