Crystallography Open Database

Information card for entry 4509261

Preview

Coordinates	4509261.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H40 N6 O16
Calculated formula	C46 H39 N6 O16
SMILES	O=C(O)c1cc(cc(c1)C(=O)[O-])C(=O)O.O=C(O)c1cc(cc(c1)C(=O)O)C(=O)O.O=C(c1cc(cc(c1)C(=O)NCc1cnccc1)C(=O)NCc1c[nH+]ccc1)NCc1cnccc1.CO
Title of publication	Design of Cocrystals via New and Robust Supramolecular Synthon between Carboxylic Acid and Secondary Amide: Honeycomb Network with Jailed Aromatics
Authors of publication	Rajput, Lalit; Biradha, Kumar
Journal of publication	Crystal Growth & Design
Year of publication	2009
Journal volume	9
Journal issue	1
Pages of publication	40
a	13.6585 ± 0.0009 Å
b	14.4334 ± 0.001 Å
c	22.3601 ± 0.0015 Å
α	90°
β	100.326 ± 0.002°
γ	90°
Cell volume	4336.6 ± 0.5 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.08
Residual factor for significantly intense reflections	0.0577
Weighted residual factors for significantly intense reflections	0.154
Weighted residual factors for all reflections included in the refinement	0.1655
Goodness-of-fit parameter for all reflections included in the refinement	1.111
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
179628 (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 4/50/92.	4509261.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 {}'	4509261.cif
97185	2014-01-29	cif/ Adding structures of 4509259, 4509260, 4509261 via cif-deposit CGI script.	4509261.cif