Crystallography Open Database

Information card for entry 1504696

Preview

Coordinates	1504696.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H60 Cl6 F2 N10 O6
Calculated formula	C39 H60 Cl6 F2 N10 O6
Title of publication	Cyclophane capsule motifs with side pockets.
Authors of publication	Kang, Sung Ok; Day, Victor W.; Bowman-James, Kristin
Journal of publication	Organic letters
Year of publication	2008
Journal volume	10
Journal issue	13
Pages of publication	2677 - 2680
a	11.6237 ± 0.0007 Å
b	13.4355 ± 0.0008 Å
c	15.9209 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	2486.4 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	18
Hermann-Mauguin space group symbol	P 21 21 2
Hall space group symbol	P 2 2ab
Residual factor for all reflections	0.0815
Residual factor for significantly intense reflections	0.075
Weighted residual factors for significantly intense reflections	0.1927
Weighted residual factors for all reflections included in the refinement	0.1981
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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.	1504696.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1504696.cif
42297	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504696, 1504697, 1504698, 1504699, 1504700 via cif-deposit CGI script.	1504696.cif