Crystallography Open Database

Information card for entry 1568171

Preview

Coordinates	1568171.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H62 Cu2 F6 N12 O6 S2
Calculated formula	C48 H62 Cu2 F6 N12 O6 S2
Title of publication	The bridge towards a more stable and active side-on-peroxido (Cu<sub>2</sub><sup>II</sup>(µ-η<sup>2</sup>:η<sup>2</sup>-O<sub>2</sub>)) complex as a tyrosinase model system.
Authors of publication	Dalhoff, Rosalie; Schmidt, Regina; Steeb, Lena; Rabatinova, Kristina; Witte, Matthias; Teeuwen, Simon; Benjamaâ, Salim; Hüppe, Henrika; Hoffmann, Alexander; Herres-Pawlis, Sonja
Journal of publication	Faraday discussions
Year of publication	2023
Journal volume	244
Journal issue	0
Pages of publication	134 - 153
a	13.994 ± 0.003 Å
b	13.812 ± 0.003 Å
c	15.483 ± 0.003 Å
α	90°
β	109.81 ± 0.03°
γ	90°
Cell volume	2815.5 ± 1.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 K
Number of distinct elements	7
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	0.0637
Residual factor for significantly intense reflections	0.0557
Weighted residual factors for significantly intense reflections	0.1557
Weighted residual factors for all reflections included in the refinement	0.163
Goodness-of-fit parameter for all reflections included in the refinement	1.107
Diffraction radiation probe	x-ray
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
286129 (current)	2023-09-05	cif/ Updating files of 1568167, 1568168, 1568169, 1568170, 1568171, 1568172, 1568173 Original log message: Adding full bibliography for 1568167--1568173.cif.	1568171.cif
280000	2022-12-22	cif/ Adding structures of 1568167, 1568168, 1568169, 1568170, 1568171, 1568172, 1568173 via cif-deposit CGI script.	1568171.cif