Crystallography Open Database

Information card for entry 5000375

Preview

Coordinates	5000375.cif

Structure parameters

Formula	C18 H19 Br O4
Calculated formula	C18 H19 Br O4
Authors of publication	Huffman, John C.
a	6.881 ± 0.005 Å
b	18.239 ± 0.019 Å
c	26.509 ± 0.028 Å
α	90°
β	95.362 ± 0.014°
γ	90°
Cell volume	3312.4 ± 5.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.3458
Residual factor for significantly intense reflections	0.1512
Weighted residual factors for all reflections	0.2858
Weighted residual factors for significantly intense reflections	0.211
Goodness-of-fit parameter for all reflections	0.988
Goodness-of-fit parameter for significantly intense reflections	1.38
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
175473 (current)	2016-02-03	cif/5/00/ (antanas@echidna.ibt.lt) Adding additional information from the original CIF for entry 5000375.	5000375.cif
134621	2015-04-02	The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script.	5000375.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	5000375.cif
966	2010-01-30	cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated.	5000375.cif
19	2008-01-26	Changing all end-of-line codes from DOS style to UNIX style in all COD CIF files, for more convenient processing: In the cod/cif/ directory: ff \*.cif \| xargs perl -i -pe 's/\r\n/\n/'	5000375.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	5000375.cif
13	2008-01-13	Setting the svn:keywords property to "Author Date Revision URL Id" for all CIF files in the cod/cif directory.	5000375.cif
1	2007-11-30	Adding all .cif files from the COD, downloaded in a Cod.zip file on 2007.02.07 (and the same Cod.zip is downloadable today, on 2007.11.29)	5000375.cif