Crystallography Open Database

Information card for entry 4515077

Preview

Structure parameters

Formula	C40 H48 N4 O4
Calculated formula	C40 H48 N4 O4
SMILES	O1c2cc(NCC)c(cc2C2(N(CC/N=C/c3c(c(C(C)(C)C)ccc3)O)C(=O)c3c2cccc3)c2cc(c(NCC)cc12)C)C.OC
Title of publication	Rhodamine-Based Dual Chemosensor for Al3+ and Zn2+ Ions with Distinctly Separated Excitation and Emission Wavelengths
Authors of publication	Roy, Ankita; Shee, Uday; Mukherjee, Abhishek; Mandal, Sushil Kumar; Roy, Partha
Journal of publication	ACS Omega
Year of publication	2019
Journal volume	4
Journal issue	4
Pages of publication	6864
a	12.027 ± 0.004 Å
b	11.987 ± 0.004 Å
c	13.744 ± 0.005 Å
α	96.47 ± 0.02°
β	113.825 ± 0.019°
γ	97.42 ± 0.02°
Cell volume	1767.5 ± 1.1 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.1114
Residual factor for significantly intense reflections	0.0734
Weighted residual factors for significantly intense reflections	0.188
Weighted residual factors for all reflections included in the refinement	0.2146
Goodness-of-fit parameter for all reflections included in the refinement	0.967
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4515077.html