Crystallography Open Database

Information card for entry 4507198

Preview

Coordinates	4507198.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	1H-THF(1)
Chemical name	2,4,6-Triethyl-1,3,5-trisphenoxymethylbenzene , tetrahydrofuran
Formula	C70 H80 O7
Calculated formula	C70 H80 O7
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	11.916 ± 0.0006 Å
b	13.9655 ± 0.0008 Å
c	20.9031 ± 0.001 Å
α	100.499 ± 0.004°
β	97.836 ± 0.004°
γ	115.047 ± 0.005°
Cell volume	3008.4 ± 0.3 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.2335
Residual factor for significantly intense reflections	0.0652
Weighted residual factors for significantly intense reflections	0.1278
Weighted residual factors for all reflections included in the refinement	0.1926
Goodness-of-fit parameter for all reflections included in the refinement	0.919
Diffraction radiation wavelength	0.71073 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.	4507198.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4507198.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.	4507198.cif