Crystallography Open Database

Information card for entry 4505366

Preview

Coordinates	4505366.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	tris (5-acetyl-3-thienyl) methane (TATM) /1,3-dichloropropane inclusion compound ?
Formula	C61.5 H57 Cl3 O9 S9
Calculated formula	C61.5 H57 Cl3 O9 S9
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	12.684 ± 0.002 Å
b	12.704 ± 0.004 Å
c	20.572 ± 0.004 Å
α	102.71 ± 0.02°
β	103.947 ± 0.015°
γ	91.35 ± 0.02°
Cell volume	3128.1 ± 1.3 Å³
Cell temperature	125 ± 2 K
Ambient diffraction temperature	125 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0672
Residual factor for significantly intense reflections	0.0483
Weighted residual factors for significantly intense reflections	0.123
Weighted residual factors for all reflections included in the refinement	0.1353
Goodness-of-fit parameter for all reflections included in the refinement	1.013
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.	4505366.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4505366.cif
51404	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 4505366, 4505367, 4505368, 4505369, 4505370 via cif-deposit CGI script.	4505366.cif