Crystallography Open Database

Information card for entry 4507199

Preview

Coordinates	4507199.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	1H-THF(2)
Chemical name	2,4,6-Triethyl-1,3,5-trisphenoxymethylbenzene , tetrahydrofuran(2)
Formula	C37 H44 O4
Calculated formula	C35 H40 O3.5
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	13.5713 ± 0.0012 Å
b	10.3703 ± 0.0009 Å
c	22.865 ± 0.002 Å
α	90°
β	92.697 ± 0.008°
γ	90°
Cell volume	3214.4 ± 0.5 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	3
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	0.1671
Residual factor for significantly intense reflections	0.1165
Weighted residual factors for significantly intense reflections	0.3321
Weighted residual factors for all reflections included in the refinement	0.3827
Goodness-of-fit parameter for all reflections included in the refinement	1.255
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179607 (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 4/50/71.	4507199.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4507199.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.	4507199.cif