Crystallography Open Database

Information card for entry 7113791

Preview

Coordinates	7113791.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C126.5 H118.5 Cl N13.5 O21
Calculated formula	C126.5 H116 Cl N13.5 O21
Title of publication	Anion-sealed single-molecule capsules
Authors of publication	Atwood, Jerry L.; Szumna, Agnieszka
Journal of publication	Chemical Communications (Cambridge, United Kingdom)
Year of publication	2003
Journal issue	8
Pages of publication	940 - 941
a	18.891 ± 0.007 Å
b	15.913 ± 0.006 Å
c	37.075 ± 0.014 Å
α	90°
β	99.032 ± 0.007°
γ	90°
Cell volume	11007 ± 7 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.2923
Residual factor for significantly intense reflections	0.1307
Weighted residual factors for significantly intense reflections	0.2865
Weighted residual factors for all reflections included in the refinement	0.3429
Goodness-of-fit parameter for all reflections included in the refinement	1.199
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Duplicate of	7104080
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
209722 (current)	2018-08-15	cif/7/ Updating bibliography in entries 7104080, 7113791. Marking entry 7113791 as a duplicate of entry 7104080.	7113791.cif
176453	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7113791.cif
115268	2014-06-02	cif/ Adding structures of 7113791 via cif-deposit CGI script.	7113791.cif