Crystallography Open Database

Information card for entry 1546812

Preview

Coordinates	1546812.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H17 N O3
Calculated formula	C20 H17 N O3
SMILES	[NH+](=C\c1c([O-])cccc1)/C(c1c(O)cccc1)c1c(O)cccc1
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	15.0129 ± 0.0009 Å
b	6.7964 ± 0.0004 Å
c	16.6082 ± 0.001 Å
α	90°
β	107.336 ± 0.0019°
γ	90°
Cell volume	1617.62 ± 0.17 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
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	0.0625
Residual factor for significantly intense reflections	0.0454
Weighted residual factors for significantly intense reflections	0.1234
Weighted residual factors for all reflections included in the refinement	0.1309
Goodness-of-fit parameter for all reflections included in the refinement	1.38
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.	1546812.cif
199933	2017-08-25	cif/ Adding structures of 1546811, 1546812, 1546813, 1546814 via cif-deposit CGI script.	1546812.cif