Crystallography Open Database

Information card for entry 1503831

Preview

Coordinates	1503831.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H42 Cl2 Hg N6 O13 S2
Calculated formula	C40 H35 Cl2 Hg N6 O13 S2
SMILES	[Hg]1234[n]5c6cccc5C[O]1c1c(C[S]3CCN(CC[S]2Cc2c([O]4C6)cccc2)c2ccc(N=Nc3ccc(N(=O)=O)cc3)cc2)cccc1.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].N(C)(C=O)C
Title of publication	Thiaoxaaza-macrocyclic chromoionophores as mercury(II) sensors: synthesis and color modulation.
Authors of publication	Lee, Hayan; Lee, Shim Sung
Journal of publication	Organic letters
Year of publication	2009
Journal volume	11
Journal issue	6
Pages of publication	1393 - 1396
a	25.1027 ± 0.0013 Å
b	10.6633 ± 0.0006 Å
c	16.1288 ± 0.0009 Å
α	90°
β	98.171 ± 0.001°
γ	90°
Cell volume	4273.5 ± 0.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	7
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	0.0639
Residual factor for significantly intense reflections	0.0417
Weighted residual factors for significantly intense reflections	0.1001
Weighted residual factors for all reflections included in the refinement	0.1185
Goodness-of-fit parameter for all reflections included in the refinement	1.134
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.	1503831.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503831.cif
39120	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1503831 via cif-deposit CGI script.	1503831.cif