Crystallography Open Database

Information card for entry 4111078

Preview

Coordinates	4111078.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	CB5+CB5
Chemical name	CB5+CB5
Formula	C70 H123.56 I2 N44 O42.78
Calculated formula	C70 H101.16 I2 N44 O42.78
Title of publication	Nor-Seco-Cucurbit[10]uril Exhibits Homotropic Allosterism
Authors of publication	Wei-Hao Huang; Simin Liu; Peter Y. Zavalij; Lyle Isaacs
Journal of publication	Journal of the American Chemical Society
Year of publication	2006
Journal volume	128
Pages of publication	14744 - 14745
a	12.3614 ± 0.0006 Å
b	21.3847 ± 0.0011 Å
c	19.3817 ± 0.001 Å
α	90°
β	95.744 ± 0.001°
γ	90°
Cell volume	5097.7 ± 0.4 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0536
Residual factor for significantly intense reflections	0.0433
Weighted residual factors for significantly intense reflections	0.093
Weighted residual factors for all reflections included in the refinement	0.0969
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
178881 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/10.	4111078.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4111078.cif
60602	2012-06-15	cif/ Adding structures of 4111078 via cif-deposit CGI script.	4111078.cif