Crystallography Open Database

Information card for entry 7110265

Preview

Coordinates	7110265.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H48 I N3 Se
Calculated formula	C38 H48 I N3 Se
SMILES	[I-].[Se]1CC[N+](=C2C(=C\C=C3\N(CC)c4c(cccc4)C3(C)C)\CCCC\2=C/C=C\2N(c3c(C2(C)C)cccc3)CC)CC1
Title of publication	A near-infrared fluorescent probe for selective detection of HClO based on Se-sensitized aggregation of heptamethine cyanine dye
Authors of publication	Guanghui Cheng; Jiangli Fan; Wen Sun; Jianfang Cao; Chong Hu; Xiaojun Peng
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	1018
a	12.533 ± 0.001 Å
b	14.7221 ± 0.0011 Å
c	19.3984 ± 0.0015 Å
α	90.039 ± 0.001°
β	100.391 ± 0.001°
γ	90.064 ± 0.001°
Cell volume	3520.5 ± 0.5 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.1183
Residual factor for significantly intense reflections	0.1098
Weighted residual factors for significantly intense reflections	0.4022
Weighted residual factors for all reflections included in the refinement	0.4287
Goodness-of-fit parameter for all reflections included in the refinement	1.09
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
180216 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/02.	7110265.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7110265.cif
93867	2014-01-20	cif/ Adding structures of 7110265 via cif-deposit CGI script.	7110265.cif