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Information card for entry 2227697
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| Coordinates | 2227697.cif |
|---|---|
| Structure factors | 2227697.hkl |
| Original IUCr paper | HTML |
| Chemical name | 5,5'-Bis(diethylamino)-2,2'-[2,2-dimethylpropane-1,3-diylbis(nitrilomethylidyne)]diphenol |
|---|---|
| Formula | C27 H40 N4 O2 |
| Calculated formula | C27 H40 N4 O2 |
| SMILES | CCN(c1ccc(c(c1)O)/C=N/CC(C/N=C/c1ccc(cc1O)N(CC)CC)(C)C)CC |
| Title of publication | 5,5'-Bis(diethylamino)-2,2'-[2,2-dimethylpropane-1,3-diylbis(nitrilomethylidyne)]diphenol |
| Authors of publication | Kia, Reza; Kargar, Hadi; Tahir, Muhammad Nawaz; Kianoosh, Fatemeh |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 9 |
| Pages of publication | o2296 |
| a | 10.1143 ± 0.0005 Å |
| b | 11.4004 ± 0.001 Å |
| c | 13.8505 ± 0.0006 Å |
| α | 107.572 ± 0.003° |
| β | 110.771 ± 0.002° |
| γ | 96.628 ± 0.003° |
| Cell volume | 1378.52 ± 0.16 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1018 |
| Residual factor for significantly intense reflections | 0.0614 |
| Weighted residual factors for significantly intense reflections | 0.1712 |
| Weighted residual factors for all reflections included in the refinement | 0.1994 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.064 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181197 (current) | 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 2/22/76. |
2227697.cif 2227697.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. |
2227697.cif 2227697.hkl |
| 171761 | 2015-12-30 | cod/ (antanas@echidna.ibt.lt) Removing _chemical_name_common tags with whitespace values from multiple entries in range 2. |
2227697.cif 2227697.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2227697.cif 2227697.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. | 2227697.cif 2227697.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2227697.cif 2227697.hkl |
| 5269 | 2010-12-22 | hkl/ Adding Fobs data for the recent IUCr-published structres. |
2227697.cif 2227697.hkl |
| 4734 | 2010-12-18 | ../uploads/cif-deposit/cod/cif Adding structures of 2227697 via cif-deposit CGI script. |
2227697.cif |
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Users of the data should acknowledge the original authors of the
structural data.