Crystallography Open Database

Information card for entry 1565205

Preview

Coordinates	1565205.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H23 N3 O5 S
Calculated formula	C23 H23 N3 O5 S
SMILES	S=C(Nc1cc(OC)ccc1OC)c1nc(ccc1)C(=O)Nc1cc(OC)ccc1OC
Title of publication	Assessment of two cobalt(II) complexes with pincer ligands for the electrocatalytic hydrogen evolution reaction. A comparison of the SNS vs ONS coordination
Authors of publication	Lawrence, Mark A.W.; Mulder, Willem H.; Celestine, Michael J.; McMillen, Colin D.; Holder, Alvin A.
Journal of publication	Inorganica Chimica Acta
Year of publication	2020
Journal volume	506
Pages of publication	119497
a	17.0733 ± 0.0017 Å
b	8.5106 ± 0.0008 Å
c	16.8262 ± 0.0015 Å
α	90°
β	117.271 ± 0.003°
γ	90°
Cell volume	2173.2 ± 0.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
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	0.0661
Residual factor for significantly intense reflections	0.0471
Weighted residual factors for significantly intense reflections	0.1107
Weighted residual factors for all reflections included in the refinement	0.1199
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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
270643 (current)	2021-11-15	cif/ Adding structures of 1565205 via cif-deposit CGI script.	1565205.cif