Crystallography Open Database

Information card for entry 7036515

Preview

Coordinates	7036515.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H11 Cl2 Mn N3 O2
Calculated formula	C8 H11 Cl2 Mn N3 O2
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	11.642 ± 0.002 Å
b	19.42 ± 0.004 Å
c	11.223 ± 0.002 Å
α	90°
β	102.1 ± 0.004°
γ	90°
Cell volume	2481 ± 0.8 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	6
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	0.0773
Residual factor for significantly intense reflections	0.0609
Weighted residual factors for significantly intense reflections	0.1267
Weighted residual factors for all reflections included in the refinement	0.1337
Goodness-of-fit parameter for all reflections included in the refinement	1.144
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.	7036515.cif
156314	2015-09-15	cif/ Adding structures of 7036512, 7036513, 7036514, 7036515, 7036516, 7036517 via cif-deposit CGI script.	7036515.cif