Crystallography Open Database

Information card for entry 1507097

Preview

Coordinates	1507097.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C88 H113 N7 O10 S3
Calculated formula	C87.5 H108.5 N7 O9 S3
SMILES	S=C(NC)Nc1cc2c(OCCC)c(c1)Cc1c(OCCC)c(Cc3cc(NC(=S)Nc4cc5c(OCCC)c(c4)Cc4cccc(c4OCCC)Cc4cc(NC(=S)NC)cc(c4OCCC)Cc4cccc(c4OCCC)C5)cc(Cc4cccc(C2)c4OCCC)c3OCCC)ccc1.N#CC.CO.O
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	19.464 ± 0.004 Å
b	24.295 ± 0.005 Å
c	17.955 ± 0.003 Å
α	90°
β	94.981 ± 0.004°
γ	90°
Cell volume	8458 ± 3 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 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	0.1539
Residual factor for significantly intense reflections	0.0949
Weighted residual factors for significantly intense reflections	0.2497
Weighted residual factors for all reflections included in the refinement	0.2836
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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.	1507097.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1507097.cif
51674	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 1507097 via cif-deposit CGI script.	1507097.cif