Crystallography Open Database

Information card for entry 1569484

Preview

Coordinates	1569484.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H39 Cu N3 O4 S
Calculated formula	C18 H39 Cu N3 O4 S
SMILES	[Cu]123(OS(=O)(=O)O1)[N]1(C(C)(C)C)CC[N]2(C(C)(C)C)CC[N]3(CCCC)CC1
Title of publication	Enzyme-inspired catalysts with high activity and selectivity for oxidative polymerization of 2-phenylphenol
Authors of publication	Nakano, Akiyuki; Raut, Vivek S.; Asao, Naoki; Ando, Akane; Fujisawa, Kiyoshi; Higashimura, Hideyuki
Journal of publication	Catalysis Science & Technology
Year of publication	2023
Journal volume	13
Journal issue	17
Pages of publication	4968 - 4977
a	10.2913 ± 0.0002 Å
b	16.4105 ± 0.0003 Å
c	13.1029 ± 0.0003 Å
α	90°
β	92.4886 ± 0.0018°
γ	90°
Cell volume	2210.8 ± 0.08 Å³
Cell temperature	178 K
Ambient diffraction temperature	178 K
Number of distinct elements	6
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	0.0256
Residual factor for significantly intense reflections	0.0236
Weighted residual factors for significantly intense reflections	0.0672
Weighted residual factors for all reflections included in the refinement	0.068
Goodness-of-fit parameter for all reflections included in the refinement	1.086
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
286023 (current)	2023-09-05	cif/ Updating files of 1569484, 1569485 Original log message: Adding full bibliography for 1569484--1569485.cif.	1569484.cif
285154	2023-07-12	cif/ Adding structures of 1569484, 1569485 via cif-deposit CGI script.	1569484.cif