Crystallography Open Database

Information card for entry 7036513

Preview

Coordinates	7036513.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H14 F6 Mn N6 O6 S2
Calculated formula	C18 H14 F6 Mn N6 O6 S2
Title of publication	Reusable manganese compounds containing pyrazole-based ligands for olefin epoxidation reactions.
Authors of publication	Manrique, Ester; Poater, Albert; Fontrodona, Xavier; Solà, Miquel; Rodríguez, Montserrat; Romero, Isabel
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2015
Journal volume	44
Journal issue	40
Pages of publication	17529 - 17543
a	9.879 ± 0.002 Å
b	10.616 ± 0.003 Å
c	13.434 ± 0.003 Å
α	86.091 ± 0.005°
β	83.134 ± 0.005°
γ	62.84 ± 0.004°
Cell volume	1244.4 ± 0.5 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1574
Residual factor for significantly intense reflections	0.0935
Weighted residual factors for significantly intense reflections	0.195
Weighted residual factors for all reflections included in the refinement	0.2334
Goodness-of-fit parameter for all reflections included in the refinement	1.062
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
161939 (current)	2015-10-09	cif/ Updating files of 7036512, 7036513, 7036514, 7036515, 7036516, 7036517 Original log message: Adding full bibliography for 7036512--7036517.cif.	7036513.cif
156314	2015-09-15	cif/ Adding structures of 7036512, 7036513, 7036514, 7036515, 7036516, 7036517 via cif-deposit CGI script.	7036513.cif