Crystallography Open Database

Information card for entry 4507197

Preview

Coordinates	4507197.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	1H-BEN
Chemical name	2,4,6-Triethyl-1,3,5-trisphenoxymethylbenzene , benzene
Formula	C48 H51 O3
Calculated formula	C48 H51 O3
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	12.8664 ± 0.0014 Å
b	13.2172 ± 0.0016 Å
c	13.723 ± 0.002 Å
α	118.504 ± 0.013°
β	95.59 ± 0.01°
γ	96.917 ± 0.009°
Cell volume	2003.6 ± 0.5 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.1689
Residual factor for significantly intense reflections	0.0679
Weighted residual factors for significantly intense reflections	0.1136
Weighted residual factors for all reflections included in the refinement	0.154
Goodness-of-fit parameter for all reflections included in the refinement	1.01
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.	4507197.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4507197.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.	4507197.cif