Crystallography Open Database

Information card for entry 7028301

Preview

Coordinates	7028301.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Mn COmplexes
Formula	C19 H22 Cl Mn N2 O2
Calculated formula	C19 H22 Cl Mn N2 O2
SMILES	c12ccccc1C[N]13CC[N]4(CCC1)Cc1ccccc1O[Mn]34(O2)Cl
Title of publication	Tuning the olefin epoxidation by manganese(III) complexes of bisphenolate ligands: effect of Lewis basicity of ligands on reactivity.
Authors of publication	Sankaralingam, Muniyandi; Palaniandavar, Mallayan
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2014
Journal volume	43
Journal issue	2
Pages of publication	538 - 550
a	11.8411 ± 0.0002 Å
b	12.6077 ± 0.0002 Å
c	13.0061 ± 0.0002 Å
α	90°
β	113.989 ± 0.001°
γ	90°
Cell volume	1773.95 ± 0.05 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
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	0.0322
Residual factor for significantly intense reflections	0.0266
Weighted residual factors for significantly intense reflections	0.0675
Weighted residual factors for all reflections included in the refinement	0.0721
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
179989 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/83.	7028301.cif
105276	2014-03-12	cif/ Adding structures of 7028300, 7028301 via cif-deposit CGI script.	7028301.cif