Crystallography Open Database

Information card for entry 1505907

Preview

Coordinates	1505907.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H32 Cl2 Hg N4 O12 S2
Calculated formula	C32 H32 Cl2 Hg N4 O12 S2
SMILES	[Hg]12([S]3Cc4c(OCCOc5c(C[S]1CC[N]2(CC3)c1ccc(N=Nc2ccc(N(=O)=O)cc2)cc1)cccc5)cccc4)OCl(=O)(=O)=O.Cl(=O)(=O)(=O)[O-]
Title of publication	A chromogenic macrocycle exhibiting cation-selective and anion-controlled color change: an approach to understanding structure-color relationships.
Authors of publication	Lee, Soo Jin; Jung, Jong Hwa; Seo, Joobeom; Yoon, Il; Park, Ki-Min; Lindoy, Leonard F.; Lee, Shim Sung
Journal of publication	Organic letters
Year of publication	2006
Journal volume	8
Journal issue	8
Pages of publication	1641 - 1643
a	22.88 ± 0.005 Å
b	25.666 ± 0.006 Å
c	14.578 ± 0.003 Å
α	90°
β	123.552 ± 0.005°
γ	90°
Cell volume	7134 ± 3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	7
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	0.2073
Residual factor for significantly intense reflections	0.0622
Weighted residual factors for significantly intense reflections	0.1254
Weighted residual factors for all reflections included in the refinement	0.1982
Goodness-of-fit parameter for all reflections included in the refinement	0.992
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.	1505907.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505907.cif
47843	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1505907, 1505908 via cif-deposit CGI script.	1505907.cif