Crystallography Open Database

Information card for entry 7062541

Preview

Coordinates	7062541.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	FETNESAL
Formula	C33 H39 Fe N4 O6
Calculated formula	C33 H39 Fe N4 O6
SMILES	[Fe]12345Oc6c(C=[N]4CCN(CC[N]5=Cc4cccc(OCC)c4O3)CC[N]1=Cc1cccc(OCC)c1O2)cccc6OCC
Title of publication	A tripodal imine-derived Fe(iii) complex for the fluorescence recognition of Mg(ii) via green emission: crystal structure, photophysical interactions and DFT studies
Authors of publication	Das, Jayanta; Maji, Sangita; Mandal, Prasenjit; Ghosh, Subhasis; Das, Debasis
Journal of publication	New Journal of Chemistry
Year of publication	2023
Journal volume	47
Journal issue	29
Pages of publication	13776 - 13782
a	13.17 Å
b	13.176 Å
c	13.207 Å
α	60.41°
β	60.41°
γ	60.46°
Cell volume	1636.17 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	0.0725
Residual factor for significantly intense reflections	0.0455
Weighted residual factors for significantly intense reflections	0.1382
Weighted residual factors for all reflections included in the refinement	0.1613
Goodness-of-fit parameter for all reflections included in the refinement	1.106
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
294326 (current)	2024-09-02	cif/7: Fixing some Z values and formulae	7062541.cif
285471	2023-08-05	cif/ Updating files of 7062541 Original log message: Adding full bibliography for 7062541.cif.	7062541.cif
284798	2023-07-05	cif/ Adding structures of 7062541 via cif-deposit CGI script.	7062541.cif