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Information card for entry 2227956
Preview
Coordinates | 2227956.cif |
---|---|
Structure factors | 2227956.hkl |
Original IUCr paper | HTML |
Chemical name | 2-[5-(1,3-Benzodioxol-5-yl)-3-ferrocenyl-4,5-dihydro-1<i>H</i>- pyrazol-1-yl]-4-phenyl-1,3-thiazole |
---|---|
Formula | C29 H23 Fe N3 O2 S |
Calculated formula | C29 H23 Fe N3 O2 S |
SMILES | s1cc(nc1N1N=C(CC1c1ccc2OCOc2c1)[c]12[Fe]3456789([cH]1[cH]3[cH]4[cH]25)[cH]1[cH]6[cH]7[cH]8[cH]91)c1ccccc1 |
Title of publication | 2-[5-(1,3-Benzodioxol-5-yl)-3-ferrocenyl-4,5-dihydro-1<i>H</i>-pyrazol-1-yl]-4-phenyl-1,3-thiazole |
Authors of publication | Liu, Wei-Yong; Xie, Yong-Sheng; Wang, Bai-Shan; Zhao, Bao-Xiang |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2010 |
Journal volume | 66 |
Journal issue | 10 |
Pages of publication | m1275 |
a | 10.228 ± 0.005 Å |
b | 11.018 ± 0.005 Å |
c | 12.604 ± 0.006 Å |
α | 107.776 ± 0.008° |
β | 100.416 ± 0.008° |
γ | 112.767 ± 0.007° |
Cell volume | 1172.7 ± 1 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 6 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0838 |
Residual factor for significantly intense reflections | 0.05 |
Weighted residual factors for significantly intense reflections | 0.1061 |
Weighted residual factors for all reflections included in the refinement | 0.1238 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.02 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
Revision | Date | Message | Files |
---|---|---|---|
181200 (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 2/22/79. |
2227956.cif 2227956.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. |
2227956.cif 2227956.hkl |
120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2227956.cif 2227956.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. | 2227956.cif 2227956.hkl |
26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2227956.cif 2227956.hkl |
5269 | 2010-12-22 | hkl/ Adding Fobs data for the recent IUCr-published structres. |
2227956.cif 2227956.hkl |
4993 | 2010-12-18 | ../uploads/cif-deposit/cod/cif Adding structures of 2227956 via cif-deposit CGI script. |
2227956.cif |
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