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Information card for entry 2310153
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| Coordinates | 2310153.cif |
|---|---|
| Structure factors | 2310153.hkl |
| Original IUCr paper | HTML |
| Common name | Pigment Yellow 181 Dimethylsulfoxide <i>N</i>-methyl-2-Pyrrolidone Solvate |
|---|---|
| Formula | C32 H36 N8 O7 S |
| Calculated formula | C32 H36 N8 O7 S |
| SMILES | S(=O)(C)C.N1(C(=O)CCC1)C.c1(N/N=C(C(=O)Nc2cc3c(cc2)NC(=O)N3)/C(=O)C)ccc(cc1)C(=O)Nc1ccc(cc1)C(=O)N |
| Title of publication | Structure of Pigment Yellow 181 dimethylsulfoxide N-methyl-2-pyrrolidone (1:1:1) solvate from XRPD + DFT-D. |
| Authors of publication | van de Streek, Jacco |
| Journal of publication | Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 1 |
| Pages of publication | 89 - 94 |
| a | 8.4454 ± 0.0004 Å |
| b | 10.9223 ± 0.0006 Å |
| c | 18.4436 ± 0.0011 Å |
| α | 90.268 ± 0.003° |
| β | 94.002 ± 0.003° |
| γ | 106.255 ± 0.002° |
| Cell volume | 1628.78 ± 0.15 Å3 |
| Cell temperature | 298 K |
| Ambient diffraction temperature | 298 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 R(I) for significantly intense reflections | 0.5725 |
| Goodness-of-fit parameter for all reflections | 1.428 |
| Method of determination | powder diffraction |
| Diffraction radiation wavelength | 1.54056 Å |
| Diffraction radiation type | CuKα~1~ |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201405 (current) | 2017-09-28 | cif/2/31/01/ Updating bibliography in entry 2310153. |
2310153.cif 2310153.hkl |
| 181921 | 2016-04-06 | hkl/2/31/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/31/01 |
2310153.cif 2310153.hkl |
| 181327 | 2016-04-03 | hkl/2/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/31. |
2310153.cif 2310153.hkl |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2310153.cif 2310153.hkl |
| 130883 | 2015-02-04 | cif/ hkl/ Adding structures of 2310153 via cif-deposit CGI script. |
2310153.cif 2310153.hkl |
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