Crystallography Open Database

Information card for entry 1503881

Preview

Coordinates	1503881.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H29 Cl2 N5 O10
Calculated formula	C28 H27 Cl2 N5 O10
SMILES	Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].[o+]1c2c(nc3c4c(c(N5C(=[NH+]c6ccccc6)NCC5)cc13)cccc4)cc(c(NCC)c2)C.O
Title of publication	Nanomolar Hg(II) detection using Nile blue chemodosimeter in biological media.
Authors of publication	Lee, Min Hee; Lee, Soon W.; Kim, Sang Hoon; Kang, Chulhun; Kim, Jong Seung
Journal of publication	Organic letters
Year of publication	2009
Journal volume	11
Journal issue	10
Pages of publication	2101 - 2104
a	8.4746 ± 0.0008 Å
b	11.9094 ± 0.0011 Å
c	16.0377 ± 0.0014 Å
α	77.485 ± 0.003°
β	78.778 ± 0.003°
γ	77.063 ± 0.003°
Cell volume	1521.8 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1684
Residual factor for significantly intense reflections	0.0685
Weighted residual factors for significantly intense reflections	0.1706
Weighted residual factors for all reflections included in the refinement	0.1994
Goodness-of-fit parameter for all reflections included in the refinement	0.784
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.	1503881.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503881.cif
39169	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1503881 via cif-deposit CGI script.	1503881.cif