Crystallography Open Database

Information card for entry 1548154

Preview

Coordinates	1548154.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33.5 H49 Cl2 Fe N2 O2
Calculated formula	C33.5 H49 Cl2 Fe N2 O2
SMILES	[Fe]123(Cl)Oc4c(C=[N]2CCC[N]3=Cc2c(O1)c(cc(c2)C(C)(C)C)C(C)(C)C)cc(cc4C(C)(C)C)C(C)(C)C.ClCCl
Title of publication	Air-Stable Salen‒Iron Complexes: Stereoselective Catalysts for Lactide and ε-Caprolactone Polymerization through in Situ Initiation
Authors of publication	Duan, Ranlong; Hu, Chenyang; Li, Xiang; Pang, Xuan; Sun, Zhiqiang; Chen, Xuesi; Wang, Xianhong
Journal of publication	Macromolecules
Year of publication	2017
Journal volume	50
Journal issue	23
Pages of publication	9188
a	14.416 ± 0.0011 Å
b	14.7963 ± 0.0012 Å
c	17.426 ± 0.0013 Å
α	76.484 ± 0.001°
β	70.21 ± 0.002°
γ	85.968 ± 0.001°
Cell volume	3400.5 ± 0.5 Å³
Cell temperature	192 ± 2 K
Ambient diffraction temperature	192 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1003
Residual factor for significantly intense reflections	0.0639
Weighted residual factors for significantly intense reflections	0.1544
Weighted residual factors for all reflections included in the refinement	0.1782
Goodness-of-fit parameter for all reflections included in the refinement	1.037
Diffraction radiation wavelength	0.71073 Å
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
217275 (current)	2019-07-26	cif/1 Fixing Z values and formulae	1548154.cif
204876	2018-01-06	cif/ Updating files of 1548154, 1548155, 1548156 Original log message: Adding full bibliography for 1548154--1548156.cif.	1548154.cif
203464	2017-11-23	cif/ Adding structures of 1548154 via cif-deposit CGI script.	1548154.cif