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Information card for entry 2230395
Preview
Coordinates | 2230395.cif |
---|---|
Structure factors | 2230395.hkl |
Original IUCr paper | HTML |
External links | ChemSpider |
Chemical name | <i>N</i>,<i>N</i>'-Dibenzyl-<i>N</i>,<i>N</i>'-dimethyl- <i>N</i>''-(methylsulfonyl)phosphoric triamide |
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Formula | C17 H24 N3 O3 P S |
Calculated formula | C17 H24 N3 O3 P S |
SMILES | S(=O)(=O)(NP(=O)(N(C)Cc1ccccc1)N(Cc1ccccc1)C)C |
Title of publication | <i>N</i>,<i>N</i>'-Dibenzyl-<i>N</i>,<i>N</i>'-dimethyl-<i>N</i>''-(methylsulfonyl)phosphoric triamide |
Authors of publication | Pourayoubi, Mehrdad; Sadeghi Seraji, Sepideh; Bruno, Giuseppe; Amiri Rudbari, Hadi |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2011 |
Journal volume | 67 |
Journal issue | 6 |
Pages of publication | o1285 |
a | 8.5343 ± 0.0004 Å |
b | 10.18 ± 0.0005 Å |
c | 22.0455 ± 0.001 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 1915.29 ± 0.16 Å3 |
Cell temperature | 296 ± 2 K |
Ambient diffraction temperature | 296 ± 2 K |
Number of distinct elements | 6 |
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 | 0.0339 |
Residual factor for significantly intense reflections | 0.0318 |
Weighted residual factors for significantly intense reflections | 0.0922 |
Weighted residual factors for all reflections included in the refinement | 0.0938 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.082 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
Revision | Date | Message | Files |
---|---|---|---|
201979 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2230395.cif 2230395.hkl |
181225 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/03. |
2230395.cif 2230395.hkl |
176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2230395.cif 2230395.hkl |
120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2230395.cif 2230395.hkl |
88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2230395.cif 2230395.hkl |
26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2230395.cif 2230395.hkl |
22560 | 2011-07-04 | hkl/ Adding Fobs files for the recent IUCr data deposition. |
2230395.cif 2230395.hkl |
22375 | 2011-07-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2230395 via cif-deposit CGI script. |
2230395.cif |
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Users of the data should acknowledge the original authors of the
structural data.