Crystallography Open Database

Information card for entry 1546814

Preview

Coordinates	1546814.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C58 H44 Fe2 N4 O10
Calculated formula	C58 H44 Fe2 N4 O10
SMILES	[Fe]1234Oc5c(C=[N]4C(c4c([O]1[Fe]167Oc8c(C=[N]7C(c7c([O]31)cccc7)c1c(O6)cccc1)cc(N(=O)=O)cc8)cccc4)c1c(O2)cccc1)cc(N(=O)=O)cc5.c1ccccc1.c1ccccc1.c1ccccc1
Title of publication	Computer-aided rational design of Fe( <scp>iii</scp> )-catalysts for the selective formation of cyclic carbonates from CO <sub>2</sub> and internal epoxides
Authors of publication	Sinha, Indranil; Lee, Yuseop; Bae, Choongman; Tussupbayev, Samat; Lee, Yujin; Seo, Min-Seob; Kim, Jin; Baik, Mu-Hyun; Lee, Yunho; Kim, Hyunwoo
Journal of publication	Catalysis Science & Technology
Year of publication	2017
Journal volume	7
Journal issue	19
Pages of publication	4375 - 4387
a	8.639 ± 0.0003 Å
b	28.5416 ± 0.001 Å
c	10.0003 ± 0.0004 Å
α	90°
β	98.528 ± 0.002°
γ	90°
Cell volume	2438.52 ± 0.16 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
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	0.0867
Residual factor for significantly intense reflections	0.0494
Weighted residual factors for significantly intense reflections	0.106
Weighted residual factors for all reflections included in the refinement	0.1225
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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
282777 (current)	2023-04-20	cod/ (saulius@starta) Updating COD bibliographies for 271 COD entries identified by R.M.	1546814.cif
199933	2017-08-25	cif/ Adding structures of 1546811, 1546812, 1546813, 1546814 via cif-deposit CGI script.	1546814.cif