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Information card for entry 2229365
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| Coordinates | 2229365.cif |
|---|---|
| Structure factors | 2229365.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 1-Benzoyl-3,3-bis(2-methylpropyl)thiourea |
|---|---|
| Formula | C16 H24 N2 O S |
| Calculated formula | C16 H24 N2 O S |
| SMILES | S=C(NC(=O)c1ccccc1)N(CC(C)C)CC(C)C |
| Title of publication | 1-Benzoyl-3,3-bis(2-methylpropyl)thiourea |
| Authors of publication | Selvakumaran, N.; Karvembu, R.; Ng, Seik Weng; Tiekink, Edward R. T. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 3 |
| Pages of publication | o602 |
| a | 8.9331 ± 0.001 Å |
| b | 10.1023 ± 0.0009 Å |
| c | 11.0725 ± 0.0012 Å |
| α | 105.776 ± 0.009° |
| β | 112.734 ± 0.01° |
| γ | 100.782 ± 0.009° |
| Cell volume | 837.47 ± 0.19 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.122 |
| Residual factor for significantly intense reflections | 0.074 |
| Weighted residual factors for significantly intense reflections | 0.176 |
| Weighted residual factors for all reflections included in the refinement | 0.219 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201978 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/22 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2229365.cif 2229365.hkl |
| 181214 | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/93. |
2229365.cif 2229365.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2229365.cif 2229365.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2229365.cif 2229365.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. | 2229365.cif 2229365.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2229365.cif 2229365.hkl |
| 17966 | 2011-04-13 | hkl/: adding the rest of Fobs files for the recent IUCr deposit. | 2229365.cif 2229365.hkl |
| 17411 | 2011-04-07 | ../uploads/cif-deposit/cod/cif Adding structures of 2229365 via cif-deposit CGI script. |
2229365.cif |
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Users of the data should acknowledge the original authors of the
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