Crystallography Open Database

Information card for entry 4505370

Preview

Coordinates	4505370.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	tris (5-acetyl-3-thienyl) methane (TATM) /1,3-dichloropropane inclusion compound ?
Formula	C20.5 H19 Cl O3 S3
Calculated formula	C20.5 H19 Cl O3 S3
Title of publication	Polymorphism and Structure in a Pentamorphic Guest−Host Material: The Tris(5-acetyl-3-thienyl) Methane (TATM) Inclusion Compound with 1,3-Dichloropropane
Authors of publication	Sidhu, Paul S.; Enright, Gary D.; Udachin, Konstantin A.; Ripmeester, John A.
Journal of publication	Crystal Growth & Design
Year of publication	2004
Journal volume	4
Journal issue	6
Pages of publication	1249
a	17.5 ± 0.002 Å
b	18.465 ± 0.003 Å
c	14.982 ± 0.002 Å
α	90°
β	119.428 ± 0.002°
γ	90°
Cell volume	4216.6 ± 1 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0875
Residual factor for significantly intense reflections	0.0483
Weighted residual factors for significantly intense reflections	0.1119
Weighted residual factors for all reflections included in the refinement	0.1251
Goodness-of-fit parameter for all reflections included in the refinement	1.012
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4505370.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4505370.cif
51404	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 4505366, 4505367, 4505368, 4505369, 4505370 via cif-deposit CGI script.	4505370.cif