Crystallography Open Database

Information card for entry 1540711

Preview

Coordinates	1540711.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C75 H80 Cl4 N8 O7
Calculated formula	C75 H80 Cl4 N8 O7
SMILES	ClCCl.ClCCl.OC(COc1ccccc1/C=N/N1C(=O)c2ccccc2C21c1ccc(N(CC)CC)cc1Oc1cc(N(CC)CC)ccc21)COc1ccccc1/C=N/N1C(=O)c2ccccc2C21c1c(Oc3cc(N(CC)CC)ccc23)cc(N(CC)CC)cc1
Title of publication	A new fluorescent rhodamine B derivative as an “off‒on” chemosensor for Cu2+with high selectivity and sensitivity
Authors of publication	Meng, Xianfu; Xu, Yanxia; Liu, Jinliang; Sun, Lining; Shi, Liyi
Journal of publication	Anal. Methods
Year of publication	2016
Journal volume	8
Journal issue	5
Pages of publication	1044
a	11.852 ± 0.002 Å
b	17.309 ± 0.003 Å
c	18.485 ± 0.004 Å
α	102.763 ± 0.003°
β	90.722 ± 0.003°
γ	94.945 ± 0.003°
Cell volume	3682.7 ± 1.2 Å³
Cell temperature	203 ± 2 K
Ambient diffraction temperature	203 ± 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	0.1383
Residual factor for significantly intense reflections	0.1058
Weighted residual factors for significantly intense reflections	0.3019
Weighted residual factors for all reflections included in the refinement	0.3355
Goodness-of-fit parameter for all reflections included in the refinement	1.233
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
175857 (current)	2016-02-04	cif/ Updating files of 1540711 Original log message: Adding full bibliography for 1540711.cif.	1540711.cif
171665	2015-12-22	cif/ Adding structures of 1540711 via cif-deposit CGI script.	1540711.cif