Crystallography Open Database

Information card for entry 7211804

Preview

Coordinates	7211804.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	2,4,6-trimethylbenzene-1,3,5-tricarboxylic acid, 4,4'- bipyridine
Chemical name	2,4,6-trimethylbenzene-1,3,5-tricarboxylic acid, 4,4'-bipyridine
Formula	C44 H40 N4 O12
Calculated formula	C44 H40 N4 O12
SMILES	[O-]C(=O)c1c(c(C(=O)O)c(c(c1C)C(=O)[O-])C)C.OC(=O)c1c(c(c(c(c1C)C(=O)O)C)C(=O)O)C.[nH+]1ccc(c2cc[nH+]cc2)cc1.n1ccc(c2ccncc2)cc1
Title of publication	Hydrogen-bond networks in the binary complexes of trigonal molecules with 4,4′-bipyridine
Authors of publication	Saha, Binoy K.; Bhattacharya, Suman
Journal of publication	CrystEngComm
Year of publication	2010
Journal volume	12
Journal issue	8
Pages of publication	2369
a	8.7366 ± 0.001 Å
b	14.4942 ± 0.0016 Å
c	16.4072 ± 0.0018 Å
α	104.605 ± 0.002°
β	94.579 ± 0.002°
γ	101.574 ± 0.002°
Cell volume	1950.9 ± 0.4 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.0848
Residual factor for significantly intense reflections	0.0594
Weighted residual factors for significantly intense reflections	0.1516
Weighted residual factors for all reflections included in the refinement	0.168
Goodness-of-fit parameter for all reflections included in the refinement	1.013
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
180449 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/18.	7211804.cif
92406	2014-01-12	cif/ Adding structures of 7211804, 7211805 via cif-deposit CGI script.	7211804.cif