Crystallography Open Database

Information card for entry 4507202

Preview

Coordinates	4507202.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	1H-TCM(2)
Chemical name	2,4,6-Triethyl-1,3,5-trisphenoxymethylbenzene , tetrachloromethane (2)
Formula	C34 H36 Cl4 O3
Calculated formula	C34 H36 Cl4 O3
SMILES	ClC(Cl)(Cl)Cl.O(c1ccccc1)Cc1c(CC)c(c(c(c1CC)COc1ccccc1)CC)COc1ccccc1
Title of publication	Polymorphism through Desolvation of the Solvates of a van der Waals Host
Authors of publication	Bhattacharya, Suman; Saha, Binoy K.
Journal of publication	Crystal Growth & Design
Year of publication	2013
Journal volume	13
Journal issue	2
Pages of publication	606
a	13.59 ± 0.0007 Å
b	10.4856 ± 0.0005 Å
c	22.5449 ± 0.0011 Å
α	90°
β	92.837 ± 0.005°
γ	90°
Cell volume	3208.7 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.2236
Residual factor for significantly intense reflections	0.0783
Weighted residual factors for significantly intense reflections	0.1559
Weighted residual factors for all reflections included in the refinement	0.2216
Goodness-of-fit parameter for all reflections included in the refinement	0.937
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179608 (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 4/50/72.	4507202.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4507202.cif
73846	2013-02-21	cif/ Adding structures of 4507191, 4507192, 4507193, 4507194, 4507195, 4507196, 4507197, 4507198, 4507199, 4507200, 4507201, 4507202 via cif-deposit CGI script.	4507202.cif