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Information card for entry 2229485
Preview
Coordinates | 2229485.cif |
---|---|
Structure factors | 2229485.hkl |
Original IUCr paper | HTML |
External links | ChemSpider |
Chemical name | 2-(2-{2-[2-(Dibromomethyl)phenoxy]ethoxy}benzyloxy)benzaldehyde |
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Formula | C23 H20 Br2 O4 |
Calculated formula | C23 H20 Br2 O4 |
SMILES | BrC(Br)c1c(cccc1)OCCOc1c(COc2c(C=O)cccc2)cccc1 |
Title of publication | 2-(2-{2-[2-(Dibromomethyl)phenoxy]ethoxy}benzyloxy)benzaldehyde |
Authors of publication | Xia, Juan; Liu, Xiang; Wang, An-Qi; Su, Zhong-Xing |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2011 |
Journal volume | 67 |
Journal issue | 3 |
Pages of publication | o714 |
a | 12.867 ± 0.007 Å |
b | 18.07 ± 0.01 Å |
c | 9.649 ± 0.005 Å |
α | 90° |
β | 108.955 ± 0.006° |
γ | 90° |
Cell volume | 2122 ± 2 Å3 |
Cell temperature | 296 ± 2 K |
Ambient diffraction temperature | 296 ± 2 K |
Number of distinct elements | 4 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.1399 |
Residual factor for significantly intense reflections | 0.0616 |
Weighted residual factors for significantly intense reflections | 0.1668 |
Weighted residual factors for all reflections included in the refinement | 0.2069 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.018 |
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. |
2229485.cif 2229485.hkl |
181215 | 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 2/22/94. |
2229485.cif 2229485.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. |
2229485.cif 2229485.hkl |
120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2229485.cif 2229485.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. | 2229485.cif 2229485.hkl |
26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2229485.cif 2229485.hkl |
17966 | 2011-04-13 | hkl/: adding the rest of Fobs files for the recent IUCr deposit. | 2229485.cif 2229485.hkl |
17543 | 2011-04-07 | ../uploads/cif-deposit/cod/cif Adding structures of 2229485 via cif-deposit CGI script. |
2229485.cif |
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Users of the data should acknowledge the original authors of the
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