Crystallography Open Database

Information card for entry 7216415

Preview

Coordinates	7216415.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	MeBTB
Chemical name	1,3,5-Tris(2,6-dimethyl-4-carboxyphenyl)benzene + 2*1,1,2,2-tetrachloroethane
Formula	C37 H34 Cl8 O6
Calculated formula	C33 H30 O6
SMILES	OC(=O)c1cc(c(c2cc(cc(c2)c2c(cc(cc2C)C(=O)O)C)c2c(cc(cc2C)C(=O)O)C)c(c1)C)C
Title of publication	Self-assembly of sterically-rigidified 3-connecting benzenetribenzoic acid into (6,3) and (3,3) nets and stabilization of water channel in the crystal lattice
Authors of publication	Bajpai, Alankriti; Venugopalan, Paloth; Moorthy, Jarugu Narasimha
Journal of publication	CrystEngComm
Year of publication	2014
Journal volume	16
Journal issue	22
Pages of publication	4853
a	50.85 ± 0.016 Å
b	15.26 ± 0.005 Å
c	14.006 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	10868 ± 6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1634
Residual factor for significantly intense reflections	0.0817
Weighted residual factors for significantly intense reflections	0.1768
Weighted residual factors for all reflections included in the refinement	0.197
Goodness-of-fit parameter for all reflections included in the refinement	1.014
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
180495 (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 7/21/64.	7216415.cif
116041	2014-06-06	cif/ Adding structures of 7216414, 7216415, 7216416, 7216417 via cif-deposit CGI script.	7216415.cif