Crystallography Open Database

Information card for entry 4109904

Preview

Coordinates	4109904.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	CB10-diamine diiodide hydrate
Formula	C86 H168 I2 N52 O62
Calculated formula	C86 H88 I2 N52 O22
Title of publication	Refolding Foldamers: Triazene-Arylene Oligomers That Change Shape with Chemical Stimuli
Authors of publication	Simin Liu; Peter Y. Zavalij; Yiu-Fai Lam; Lyle Isaacs
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	11232 - 11241
a	14.404 ± 0.01 Å
b	31 ± 0.02 Å
c	31.23 ± 0.02 Å
α	90°
β	90°
γ	90°
Cell volume	13945 ± 16 Å³
Cell temperature	233 ± 2 K
Ambient diffraction temperature	233 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.147
Residual factor for significantly intense reflections	0.1282
Weighted residual factors for significantly intense reflections	0.2711
Weighted residual factors for all reflections included in the refinement	0.2809
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
211408 (current)	2018-10-12	cif/4/10/99/ Removing the _chemical_name_systematic data item in entries 4109904-4109907 since it contains the common chemical name which is already recorded using the _chemical_name_common data item.	4109904.cif
178845	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 4/10/99.	4109904.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109904.cif
58682	2012-05-29	cif/ Adding structures of 4109904 via cif-deposit CGI script.	4109904.cif