Crystallography Open Database

Information card for entry 1569736

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Coordinates	1569736.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H21 Cl2 Cu N5 O8
Calculated formula	C20 H21 Cl2 Cu N5 O8
Title of publication	Mechanistic studies on catalytic alkane oxidation by Murahashi's O2/copper(ii)/aldehyde system
Authors of publication	Yamaguchi, Kohei; Uemura, Yuya; Sugimoto, Hideki; Ito, Rin; Morimoto, Yuma; Itoh, Shinobu
Journal of publication	Catalysis Science & Technology
Year of publication	2023
Journal volume	13
Journal issue	20
Pages of publication	5859 - 5867
a	10.2096 ± 0.0011 Å
b	9.5739 ± 0.001 Å
c	12.8306 ± 0.0011 Å
α	90°
β	106.747 ± 0.007°
γ	90°
Cell volume	1200.9 ± 0.2 Å³
Cell temperature	115 K
Ambient diffraction temperature	115 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0422
Residual factor for significantly intense reflections	0.0369
Weighted residual factors for significantly intense reflections	0.0897
Weighted residual factors for all reflections included in the refinement	0.0919
Goodness-of-fit parameter for all reflections included in the refinement	1.042
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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