Crystallography Open Database

Information card for entry 7036517

Preview

Coordinates	7036517.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H24 Mn N8 O7
Calculated formula	C16 H14 Mn N8 O6
SMILES	[Mn]12(ON(=O)=O)([n]3ccccc3c3[n]1[nH]cc3)([n]1ccccc1c1[n]2[nH]cc1)ON(=O)=O
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	12.7494 ± 0.0016 Å
b	11.6886 ± 0.0015 Å
c	15.753 ± 0.002 Å
α	90°
β	95.143 ± 0.002°
γ	90°
Cell volume	2338.1 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0646
Residual factor for significantly intense reflections	0.0544
Weighted residual factors for significantly intense reflections	0.1391
Weighted residual factors for all reflections included in the refinement	0.1441
Goodness-of-fit parameter for all reflections included in the refinement	1.093
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
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.	7036517.cif
156314	2015-09-15	cif/ Adding structures of 7036512, 7036513, 7036514, 7036515, 7036516, 7036517 via cif-deposit CGI script.	7036517.cif