Crystallography Open Database

Information card for entry 1515940

Preview

Coordinates	1515940.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H38 N6 O3
Calculated formula	C37 H38 N6 O3
SMILES	c12c(cc(C)c(c1)NCC)C1(c3c(cc(c(C)c3)NCC)O2)c2ccccc2C(=O)N1/N=C(C)/c1cnc2ccccc2n1.CO
Title of publication	Cu2±selective naked-eye and fluorescent probe: its crystal structure and application in bioimaging.
Authors of publication	Yu, Fabiao; Zhang, Wenshen; Li, Ping; Xing, Yanlong; Tong, Lili; Ma, Jianping; Tang, Bo
Journal of publication	The Analyst
Year of publication	2009
Journal volume	134
Journal issue	9
Pages of publication	1826 - 1833
a	10.023 ± 0.003 Å
b	12.111 ± 0.003 Å
c	15.207 ± 0.004 Å
α	102.21 ± 0.004°
β	96.443 ± 0.004°
γ	113.896 ± 0.004°
Cell volume	1608.6 ± 0.8 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0999
Residual factor for significantly intense reflections	0.0666
Weighted residual factors for significantly intense reflections	0.1713
Weighted residual factors for all reflections included in the refinement	0.1924
Goodness-of-fit parameter for all reflections included in the refinement	1.059
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.	1515940.cif
112482	2014-05-01	cif/ Adding structures of 1515940, 1515941 via cif-deposit CGI script.	1515940.cif