Crystallography Open Database

Information card for entry 4349948

Preview

Coordinates	4349948.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H61.5 Cu2 N12 O8
Calculated formula	C56 H64 Cu2 N12 O8
SMILES	c12c(cccc1C=[N]1CCCn3c[n](cc3)[Cu]34([N](=Cc5c(c(ccc5)OC)O3)CCCn3c[n]([Cu]51([N](=Cc1c(O5)c(OC)ccc1)CCCn1ccnc1)O2)cc3)[N](=Cc1c(O4)c(OC)ccc1)CCCn1cncc1)OC
Title of publication	An imidazole derivative-based chemodosimeter for Zn2+ and Cu2+ ions through “ON‒OFF‒ON” switching with intracellular Zn2+ detection
Authors of publication	Ansari, Shagufi N.; Saini, Anoop K.; Kumari, Pratibha; Mobin, Shaikh M.
Journal of publication	Inorganic Chemistry Frontiers
Year of publication	2019
Journal volume	6
Journal issue	3
Pages of publication	736
a	22.941 ± 0.005 Å
b	7.6098 ± 0.0012 Å
c	34.505 ± 0.007 Å
α	90°
β	105.03 ± 0.02°
γ	90°
Cell volume	5818 ± 2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	I 1 2/a 1
Hall space group symbol	-I 2ya
Residual factor for all reflections	0.2602
Residual factor for significantly intense reflections	0.118
Weighted residual factors for significantly intense reflections	0.2945
Weighted residual factors for all reflections included in the refinement	0.3998
Goodness-of-fit parameter for all reflections included in the refinement	0.988
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
236970 (current)	2019-11-24	cif/ Adding structures of 4349947, 4349948, 4349949 via cif-deposit CGI script.	4349948.cif