Crystallography Open Database

Information card for entry 1565672

Preview

Coordinates	1565672.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H46 Cl4 Fe2 N6 O23
Calculated formula	C32 H46 Cl4 Fe2 N6 O23
SMILES	c1cccc2C[N]34Cc5cccc[n]5[Fe]54([n]12)(O[Fe]1246[n]7ccccc7C[N]1(Cc1cccc[n]21)CC[O]4CC[OH]6)[O](CC3)CC[OH]5.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.Cl(=O)(=O)(=O)[O-].O.[O-]Cl(=O)(=O)=O.O
Title of publication	Bioinspired nonheme iron complex that triggers mitochondrial apoptotic signalling pathway specifically for colorectal cancer cells
Authors of publication	Lee, Yool; Oh, Chaeun; Kim, Jin; Park, Myong-Suk; Bae, Woo Kyun; Yoo, Kyung Hyun; Hong, Seungwoo
Journal of publication	Chemical Science
Year of publication	2022
Journal volume	13
Journal issue	3
Pages of publication	737 - 747
a	15.9079 ± 0.0012 Å
b	17.3412 ± 0.0013 Å
c	16.1343 ± 0.0012 Å
α	90°
β	90.724 ± 0.001°
γ	90°
Cell volume	4450.5 ± 0.6 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0325
Residual factor for significantly intense reflections	0.0298
Weighted residual factors for significantly intense reflections	0.0796
Weighted residual factors for all reflections included in the refinement	0.0817
Goodness-of-fit parameter for all reflections included in the refinement	1.082
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
272589 (current)	2022-02-04	cif/ Updating files of 1565671, 1565672, 1565673 Original log message: Adding full bibliography for 1565671--1565673.cif.	1565672.cif
271343	2021-12-12	cif/ Adding structures of 1565671, 1565672, 1565673 via cif-deposit CGI script.	1565672.cif