Crystallography Open Database

Information card for entry 4504545

Preview

Coordinates	4504545.cif
Original paper (by DOI)	HTML
External links	PubChem

Structure parameters

Formula	C18 H14 N4 O2
Calculated formula	C18 H14 N4 O2
SMILES	c1(cnccc1)C(=O)Nc1ccc(cc1)NC(=O)c1cnccc1
Title of publication	Amide-to-Amide Hydrogen Bonds in the Presence of a Pyridine Functionality: Crystal Structures of Bis(pyridinecarboxamido)alkanes
Authors of publication	Sarkar, Madhushree; Biradha, Kumar
Journal of publication	Crystal Growth & Design
Year of publication	2006
Journal volume	6
Journal issue	1
Pages of publication	202
a	5.194 ± 0.001 Å
b	6.926 ± 0.0014 Å
c	11.034 ± 0.002 Å
α	94.82 ± 0.03°
β	102 ± 0.03°
γ	107.64 ± 0.03°
Cell volume	365.37 ± 0.15 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0451
Residual factor for significantly intense reflections	0.035
Weighted residual factors for significantly intense reflections	0.0906
Weighted residual factors for all reflections included in the refinement	0.1014
Goodness-of-fit parameter for all reflections included in the refinement	1.084
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
301842 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure.	4504545.cif
179580	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 4/50/45.	4504545.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).	4504545.cif
130086	2015-01-23	cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ \| xargs -i sh -c 'cif_fix_values {} \ \| cif_filter --add-cif-header {} \ \| sponge {}'	4504545.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4504545.cif
47404	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 4504538, 4504539, 4504540, 4504541, 4504542, 4504543, 4504544, 4504545 via cif-deposit CGI script.	4504545.cif