Crystallography Open Database

Information card for entry 7047954

Preview

Coordinates	7047954.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	S,S-C4
Formula	C20 H30 F6 Mn N6 O6 S2
Calculated formula	C20 H30 F6 Mn N6 O6 S2
Title of publication	Catalytic oxidation of alcohols with novel non-heme N<sub>4</sub>-tetradentate manganese(ii) complexes.
Authors of publication	Vermaak, Vincent; Young, Desmond A.; Swarts, Andrew J.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2018
Journal volume	47
Journal issue	46
Pages of publication	16534 - 16542
a	9.348 ± 0.002 Å
b	9.348 ± 0.002 Å
c	32.8311 ± 0.0015 Å
α	90°
β	90°
γ	90°
Cell volume	2868.9 ± 0.9 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Ambient diffracton pressure	101.3 kPa
Number of distinct elements	7
Space group number	96
Hermann-Mauguin space group symbol	P 43 21 2
Hall space group symbol	P 4nw 2abw
Residual factor for all reflections	0.0761
Residual factor for significantly intense reflections	0.0555
Weighted residual factors for significantly intense reflections	0.138
Weighted residual factors for all reflections included in the refinement	0.1573
Goodness-of-fit parameter for all reflections included in the refinement	1.056
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

Version history

Revision	Date	Message	Files
229652 (current)	2019-11-17	cif/ Updating files of 7047953, 7047954 Original log message: Adding full bibliography for 7047953--7047954.cif.	7047954.cif
211801	2018-11-06	cif/ Adding structures of 7047953, 7047954 via cif-deposit CGI script.	7047954.cif