Crystallography Open Database

Information card for entry 4107956

Preview

Coordinates	4107956.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	CB2.5CF3COOH
Chemical name	CB2.5CF3COOH
Formula	C20 H17 F15 N8 O14
Calculated formula	C20.002 H17 F15.003 N8 O14.002
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	8.8769 ± 0.0003 Å
b	12.8191 ± 0.0004 Å
c	29.5359 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	3361 ± 0.19 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0458
Residual factor for significantly intense reflections	0.0384
Weighted residual factors for significantly intense reflections	0.078
Weighted residual factors for all reflections included in the refinement	0.0816
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
178825 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/79.	4107956.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4107956.cif
56283	2012-05-10	cif/ Adding structures of 4107956 via cif-deposit CGI script.	4107956.cif