Crystallography Open Database

Information card for entry 1504698

Preview

Coordinates	1504698.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H82.34 N12 O32 P4.34
Calculated formula	C40 H81.948 N12 O32 P4.342
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	13.6282 ± 0.0012 Å
b	14.588 ± 0.0013 Å
c	15.1531 ± 0.0013 Å
α	90°
β	105.289 ± 0.002°
γ	90°
Cell volume	2905.9 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.083
Residual factor for significantly intense reflections	0.068
Weighted residual factors for significantly intense reflections	0.2154
Weighted residual factors for all reflections included in the refinement	0.2255
Goodness-of-fit parameter for all reflections included in the refinement	1.086
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.	1504698.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1504698.cif
42297	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504696, 1504697, 1504698, 1504699, 1504700 via cif-deposit CGI script.	1504698.cif