Crystallography Open Database

Information card for entry 4505822

Preview

Coordinates	4505822.cif
Original paper (by DOI)	HTML
External links	PubChem

Structure parameters

Common name	2:3 complex of 1,3,5-cyclohexane tricarboxylic acid and 4,4'-bypyridine mono hydrate
Chemical name	2:3 complex of 1,3,5-cyclohexane tricarboxylic acid and 4,4'-bypyridine mono hydrate
Formula	C48 H50 N6 O13
Calculated formula	C48 H50 N6 O13
SMILES	O=C(O)C1CC(CC(C1)C(=O)O)C(=O)O.O=C(O)C1CC(CC(C(=O)O)C1)C(=O)O.n1ccc(c2ccncc2)cc1.n1ccc(c2ccncc2)cc1.n1ccc(c2ccncc2)cc1.O
Title of publication	Four-Fold Inclined Interpenetrated and Three-Fold Parallel Interpenetrated Hydrogen Bond Networks in 1,3,5-Cyclohexanetricarboxylic Acid Hydrate and Its Molecular Complex with 4,4‘-Bipyridine
Authors of publication	Bhogala, Balakrishna R.; Vishweshwar, Peddy; Nangia, Ashwini
Journal of publication	Crystal Growth & Design
Year of publication	2002
Journal volume	2
Journal issue	5
Pages of publication	325
a	10.5609 ± 0.0004 Å
b	14.2226 ± 0.0006 Å
c	16.9229 ± 0.0007 Å
α	113.293 ± 0.001°
β	102.553 ± 0.001°
γ	93.852 ± 0.001°
Cell volume	2245.41 ± 0.16 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 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	0.0655
Residual factor for significantly intense reflections	0.0445
Weighted residual factors for significantly intense reflections	0.1067
Weighted residual factors for all reflections included in the refinement	0.1169
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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.	4505822.cif
288183	2023-12-08	cod/ Corrected misspelt data names in multiple entries using the 'cif_correct_tags' program and a data names replacement file from cod-tools revision 9827. This change affected only the misspelt variants of the '_atom_site_symmetry_multiplicity' data name.	4505822.cif
179594	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 4/50/58.	4505822.cif
171491	2015-12-13	cif/ (antanas@echidna.ibt.lt) Removing surrounding qoutes ("'") from the _chemical_name_systematic tag values in multiple entries in range 4.	4505822.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 {}'	4505822.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4505822.cif
53943	2012-04-20	cif/ Adding structures of 4505822 via cif-deposit CGI script.	4505822.cif