Crystallography Open Database

Information card for entry 7240680

Preview

Coordinates	7240680.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H54 Fe2 N6 O12
Calculated formula	C54 H53 Fe2 N6 O12
SMILES	[Fe]12345[N]([N]6[Fe]78([N]([N]2=Cc2c(O4)c(OCC)ccc2)=Cc2c(O7)c(OCC)ccc2)(Oc2c(C=[N]8[N]5=Cc4c(O3)c(OCC)ccc4)cccc2OCC)Oc2c(C=6)cccc2OCC)=Cc2c(O1)c(OCC)ccc2
Title of publication	Exploring a new dinuclear Fe(iii) complex for the fixation of atmospheric CO2 and optical recognition of nano-molar levels of Zn2+ ions
Authors of publication	Taniya, Seikh; Khanra, Somnath; Ta, Sabyasachi; Chatterjee, Sudeshna; Salam, Noor; Das, Debasis
Journal of publication	RSC Advances
Year of publication	2020
Journal volume	10
Journal issue	37
Pages of publication	22284 - 22290
a	14.8885 ± 0.0007 Å
b	15.0825 ± 0.0006 Å
c	15.1336 ± 0.0006 Å
α	104.859 ± 0.003°
β	104.285 ± 0.003°
γ	117.418 ± 0.003°
Cell volume	2639 ± 0.2 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	0.1708
Residual factor for significantly intense reflections	0.0773
Weighted residual factors for significantly intense reflections	0.1602
Weighted residual factors for all reflections included in the refinement	0.2255
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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
257980 (current)	2020-10-06	cif/ Updating files of 7240680 Original log message: Adding full bibliography for 7240680.cif.	7240680.cif
253089	2020-06-11	cif/ Adding structures of 7240680 via cif-deposit CGI script.	7240680.cif