Crystallography Open Database

Information card for entry 1507095

Preview

Coordinates	1507095.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H53 N3 O4 S
Calculated formula	C42 H53 N3 O4 S
SMILES	S=C(Nc1cc2c(OCCC)c(Cc3c(OCCC)c(Cc4cc(N)cc(c4OCCC)Cc4cccc(C2)c4OCCC)ccc3)c1)NC
Title of publication	Hydrogen bonding patterns of calix[4]arenes with thiourea functionalities in solution and in the solid state.
Authors of publication	Kim, Su Jeong; Jo, Moon-Gi; Lee, Jin Yong; Kim, Byeang Hyean
Journal of publication	Organic letters
Year of publication	2004
Journal volume	6
Journal issue	12
Pages of publication	1963 - 1966
a	10.646 ± 0.004 Å
b	18.82 ± 0.01 Å
c	40.113 ± 0.015 Å
α	90°
β	90°
γ	90°
Cell volume	8037 ± 6 Å³
Cell temperature	243 ± 2 K
Ambient diffraction temperature	243 ± 2 K
Number of distinct elements	5
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	0.1238
Residual factor for significantly intense reflections	0.0873
Weighted residual factors for significantly intense reflections	0.1992
Weighted residual factors for all reflections included in the refinement	0.2206
Goodness-of-fit parameter for all reflections included in the refinement	1.093
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.	1507095.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1507095.cif
51672	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 1507095 via cif-deposit CGI script.	1507095.cif