Crystallography Open Database

Information card for entry 4504078

Preview

Coordinates	4504078.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	2,6-bis[(imidazol-1-yl)methyl]-4-methylphenol-oxalic acid
Formula	C17 H18 N4 O5
Calculated formula	C17 H18 N4 O5
SMILES	Oc1c(cc(cc1Cn1cncc1)C)Cn1c[nH+]cc1.O=C([O-])C(=O)O
Title of publication	Supramolecular Assemblies of Multifunctional Diimidazole and Dicarboxylic Acids via Various Hydrogen Bonds and X···π (X = π, CH) Interactions
Authors of publication	Wang, Wen-Hai; Xi, Pei-Hua; Su, Xiao-Yu; Lan, Jing-Bo; Mao, Zhi-Hua; You, Jing-Song; Xie, Ru-Gang
Journal of publication	Crystal Growth & Design
Year of publication	2007
Journal volume	7
Journal issue	4
Pages of publication	741
a	7.317 ± 0.003 Å
b	19.835 ± 0.009 Å
c	11.93 ± 0.003 Å
α	90°
β	94.86 ± 0.03°
γ	90°
Cell volume	1725.2 ± 1.1 Å³
Cell temperature	292 ± 2 K
Ambient diffraction temperature	292 ± 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	0.1013
Residual factor for significantly intense reflections	0.0452
Weighted residual factors for significantly intense reflections	0.1059
Weighted residual factors for all reflections included in the refinement	0.1262
Goodness-of-fit parameter for all reflections included in the refinement	0.981
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
179575 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/40.	4504078.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.	4504078.cif
132589	2015-03-02	cif/ (antanas@koala.ibt.lt) Multiple CIFs contained incorrect '_refined_diff_density_rms' tag values, consisting of the actual numerical values and a trailing substrings that were accidentaly concatinated to the end of the values. The values were malformed upon deposition due to incorrect comment markup (comments were not prefixed with a '#' symbol). The folllowing command was carried to remove the trailing substrings: find . -name .cif \| xargs perl -0777 -i -pe "s/_refine_diff_density_rms\s\'(\d\.\d)\s.*/_refine_diff_density_rms \1/" After the modifications 'cif_filter' script was used on all affected CIFs and changed values were inspected manually to avoid introduction of new errors (the trailling string might not be an artifact, but a misplaced e.s.d. value or a measurement unit symbol that implies the need of numerical value conversion).	4504078.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4504078.cif
44911	2012-03-20	../uploads/cif-deposit/cod/cif Adding structures of 4504078, 4504079, 4504080, 4504081 via cif-deposit CGI script.	4504078.cif