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Information card for entry 7151405
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Coordinates | 7151405.cif |
---|---|
Original paper (by DOI) | HTML |
External links | ChemSpider |
Common name | 1,4,7,10,13,16-hexaoxacyclooctadecane N,N'- (thiocarbamoyl)hydrazine clathrate |
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Chemical name | 1,4,7,10,13,16-hexaoxacyclooctadecane N,N'-(thiocarbamoyl)hydrazine clathrate |
Formula | C14 H30 N4 O6 S2 |
Calculated formula | C14 H30 N4 O6 S2 |
SMILES | O1CCOCCOCCOCCOCCOCC1.S=C(N)NNC(=S)N |
Title of publication | From 1D strands to extended molecular assemblies in the binary compounds of dithiooxamide and dithiobiurea with crown ethers |
Authors of publication | Simonov, Yurii A.; Fonari, Marina S.; Zaworotko, Michael J.; Abourahma, Heba; Lipkowski, Janusz; Ganin, Edward V.; Yavolovskii, Arkadii A. |
Journal of publication | Organic & Biomolecular Chemistry |
Year of publication | 2003 |
Journal volume | 1 |
Journal issue | 16 |
Pages of publication | 2922 |
a | 14.196 ± 0.003 Å |
b | 7.187 ± 0.002 Å |
c | 19.552 ± 0.003 Å |
α | 90° |
β | 92.18 ± 0.02° |
γ | 90° |
Cell volume | 1993.4 ± 0.8 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 5 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.0452 |
Residual factor for significantly intense reflections | 0.0334 |
Weighted residual factors for significantly intense reflections | 0.0746 |
Weighted residual factors for all reflections included in the refinement | 0.0782 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
Diffraction radiation wavelength | 0.7107 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
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213973 (current) | 2019-03-05 | cod/ Removed potentially copyrighted or irrelevant data items from 1289 entries. |
7151405.cif |
202017 | 2017-10-14 | cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
7151405.cif |
180300 | 2016-03-26 | cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/14. |
7151405.cif |
120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7151405.cif |
35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7151405.cif |
3890 | 2010-12-07 | cif/7/ Adding CIFs with data extracted from New-J-Chem-2004-2000/, Org-Biomol-Chem-2004-2000/ and RSC-2004-2000/. |
7151405.cif |
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