Crystallography Open Database

Information card for entry 4027076

Preview

Coordinates	4027076.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H28 N4 S6
Calculated formula	C27 H28 N4 S6
Title of publication	(Thio)ureido Anion Receptors Based on a 1,3-Alternate Oxacalix[2]arene[2]pyrimidine Scaffold
Authors of publication	Wim Van Rossom; Jef Caers; Koen Robeyns; Luc Van Meervelt; Wouter Maes; Wim Dehaen
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	2791 - 2797
a	14.5105 ± 0.0005 Å
b	13.5453 ± 0.0006 Å
c	15.6906 ± 0.0005 Å
α	90°
β	111.723 ± 0.002°
γ	90°
Cell volume	2864.96 ± 0.19 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.048
Residual factor for significantly intense reflections	0.0384
Weighted residual factors for significantly intense reflections	0.0999
Weighted residual factors for all reflections included in the refinement	0.1067
Goodness-of-fit parameter for all reflections included in the refinement	1.05
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178449 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/70.	4027076.cif
81144	2013-04-14	cif/ Adding structures of 4027076 via cif-deposit CGI script.	4027076.cif