Crystallography Open Database

Information card for entry 1565671

Preview

Coordinates	1565671.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H25 Cl2 Fe N3 O12
Calculated formula	C16 H25 Cl2 Fe N3 O12
SMILES	[Fe]1234([N](Cc5[n]1cccc5)(Cc1[n]2cccc1)CC[O]4CC[OH]3)[OH2].[O-]Cl(=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	14.194 ± 0.004 Å
b	10.712 ± 0.003 Å
c	15.769 ± 0.004 Å
α	90°
β	102.51 ± 0.004°
γ	90°
Cell volume	2340.7 ± 1.1 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0539
Residual factor for significantly intense reflections	0.0359
Weighted residual factors for significantly intense reflections	0.0768
Weighted residual factors for all reflections included in the refinement	0.0864
Goodness-of-fit parameter for all reflections included in the refinement	1.017
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.	1565671.cif
271343	2021-12-12	cif/ Adding structures of 1565671, 1565672, 1565673 via cif-deposit CGI script.	1565671.cif