Crystallography Open Database

Information card for entry 1507096

Preview

Coordinates	1507096.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H56 N4 O4 S2
Calculated formula	C44 H56 N4 O4 S2
SMILES	S=C(NC)Nc1cc2c(OCCC)c(c1)Cc1c(OCCC)c(Cc3cc(NC(=S)NC)cc(c3OCCC)Cc3c(OCCC)c(C2)ccc3)ccc1
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	25.021 ± 0.004 Å
b	9.4409 ± 0.0016 Å
c	17.902 ± 0.003 Å
α	90°
β	99.367 ± 0.003°
γ	90°
Cell volume	4172.4 ± 1.2 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	5
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	0.1279
Residual factor for significantly intense reflections	0.0983
Weighted residual factors for significantly intense reflections	0.2502
Weighted residual factors for all reflections included in the refinement	0.2745
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	No
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.	1507096.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1507096.cif
51673	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 1507096 via cif-deposit CGI script.	1507096.cif