Crystallography Open Database

Information card for entry 4107958

Preview

Coordinates	4107958.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[CB5<0.85TFA]4.6TFA4H2O
Chemical name	Semi-circle CB5 trifluoroacetic acid hydrate, CB55.45TFA4H2O
Formula	C38.9 H38 F16.35 N20 O24.9
Calculated formula	C29.7 H30 F2.55 N20 O11.7
Title of publication	Cucurbit[n]uril Formation Proceeds by Step-Growth Cyclo-oligomerization
Authors of publication	Wei-Hao Huang; Peter Y. Zavalij; Lyle Isaacs
Journal of publication	Journal of the American Chemical Society
Year of publication	2008
Journal volume	130
Pages of publication	8446 - 8454
a	11.662 ± 0.004 Å
b	33.042 ± 0.011 Å
c	14.952 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	5762 ± 3 Å³
Cell temperature	220 ± 2 K
Ambient diffraction temperature	220 ± 2 K
Number of distinct elements	5
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.1051
Residual factor for significantly intense reflections	0.0854
Weighted residual factors for significantly intense reflections	0.1724
Weighted residual factors for all reflections included in the refinement	0.1791
Goodness-of-fit parameter for all reflections included in the refinement	1
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.	4107958.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4107958.cif
56285	2012-05-10	cif/ Adding structures of 4107958 via cif-deposit CGI script.	4107958.cif