Crystallography Open Database

Information card for entry 4112980

Preview

Coordinates	4112980.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54.5 H82.5 Cl1.5 F N9 O7
Calculated formula	C52 H78 F N9 O6
Title of publication	Fluoride-Facilitated Deuterium Exchange from DMSO-d6 to Polyamide-Based Cryptands
Authors of publication	Sung Ok Kang; David VanderVelde; Douglas Powell; Kristin Bowman-James
Journal of publication	Journal of the American Chemical Society
Year of publication	2004
Journal volume	126
Pages of publication	12272 - 12273
a	23.374 ± 0.002 Å
b	19.273 ± 0.002 Å
c	25.05 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	11284.7 ± 1.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
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	0.0644
Residual factor for significantly intense reflections	0.0533
Weighted residual factors for significantly intense reflections	0.1468
Weighted residual factors for all reflections included in the refinement	0.1543
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4112980.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4112980.cif
65399	2012-09-05	cif/ Adding structures of 4112980 via cif-deposit CGI script.	4112980.cif