Crystallography Open Database

Information card for entry 1548155

Preview

Coordinates	1548155.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H52 Cl Fe N2 O2
Calculated formula	C36 H52 Cl Fe N2 O2
SMILES	[Fe]123(Cl)Oc4c(C=[N]2[C@H]2[C@H]([N]3=Cc3c(O1)c(cc(c3)C(C)(C)C)C(C)(C)C)CCCC2)cc(cc4C(C)(C)C)C(C)(C)C.[Fe]123(Cl)Oc4c(C=[N]2[C@@H]2[C@@H]([N]3=Cc3c(O1)c(cc(c3)C(C)(C)C)C(C)(C)C)CCCC2)cc(cc4C(C)(C)C)C(C)(C)C
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	13.6653 ± 0.0008 Å
b	23.8896 ± 0.0013 Å
c	10.7995 ± 0.0006 Å
α	90°
β	99.536 ± 0.001°
γ	90°
Cell volume	3476.9 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0798
Residual factor for significantly intense reflections	0.0695
Weighted residual factors for significantly intense reflections	0.1658
Weighted residual factors for all reflections included in the refinement	0.17
Goodness-of-fit parameter for all reflections included in the refinement	1.002
Diffraction radiation wavelength	0.71073 Å
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
204876 (current)	2018-01-06	cif/ Updating files of 1548154, 1548155, 1548156 Original log message: Adding full bibliography for 1548154--1548156.cif.	1548155.cif
203465	2017-11-23	cif/ Adding structures of 1548155 via cif-deposit CGI script.	1548155.cif