Crystallography Open Database

Information card for entry 1515623

Preview

Coordinates	1515623.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C84 H118 Cl6 N26 O19
Calculated formula	C84 H118 Cl6 N26 O19
Title of publication	Tunable, shape-shifting capsule for dicarboxylates
Authors of publication	Wang, Qi-Qiang; Day, Victor W.; Bowman-James, Kristin
Journal of publication	Chemical Science
Year of publication	2011
Journal volume	2
Journal issue	9
Pages of publication	1735
a	12.36 ± 0.003 Å
b	14.699 ± 0.004 Å
c	15.587 ± 0.004 Å
α	70.114 ± 0.004°
β	82.103 ± 0.004°
γ	66.078 ± 0.004°
Cell volume	2434.2 ± 1.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0736
Residual factor for significantly intense reflections	0.0673
Weighted residual factors for significantly intense reflections	0.1753
Weighted residual factors for all reflections included in the refinement	0.1805
Goodness-of-fit parameter for all reflections included in the refinement	1.063
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1515623.cif
111886	2014-04-28	cif/ Adding structures of 1515621, 1515622, 1515623 via cif-deposit CGI script.	1515623.cif