Crystallography Open Database

Information card for entry 1548064

Preview

Coordinates	1548064.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H24 Fe O3
Calculated formula	C27 H24 Fe O3
SMILES	[Fe]12345678([c]9([cH]4[cH]3[cH]2[cH]19)C(C1=CCCO1)(c1ccc(O)cc1)c1ccc(O)cc1)[cH]1[cH]5[cH]6[cH]7[cH]81
Title of publication	A new generation of ferrociphenols leads to a great diversity of reactive metabolites, and exhibits remarkable antiproliferative properties.
Authors of publication	Wang, Yong; Dansette, Patrick M.; Pigeon, Pascal; Top, Siden; McGlinchey, Michael J.; Mansuy, Daniel; Jaouen, Gérard
Journal of publication	Chemical science
Year of publication	2018
Journal volume	9
Journal issue	1
Pages of publication	70 - 78
a	11.0994 ± 0.0004 Å
b	8.5265 ± 0.0003 Å
c	21.7146 ± 0.0008 Å
α	90°
β	97.392 ± 0.003°
γ	90°
Cell volume	2037.97 ± 0.13 Å³
Cell temperature	200 ± 1 K
Ambient diffraction temperature	200 ± 1 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0488
Residual factor for significantly intense reflections	0.045
Weighted residual factors for significantly intense reflections	0.1183
Weighted residual factors for all reflections included in the refinement	0.1217
Goodness-of-fit parameter for all reflections included in the refinement	1.068
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
228673 (current)	2019-11-17	cif/ Updating files of 1548064 Original log message: Adding full bibliography for 1548064.cif.	1548064.cif
203242	2017-11-17	cif/ Adding structures of 1548064 via cif-deposit CGI script.	1548064.cif