Crystallography Open Database

Information card for entry 4302481

Preview

Coordinates	4302481.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H28 Cl4 Mn2 N8 O4
Calculated formula	C24 H28 Cl4 Mn2 N8 O4
SMILES	c1cccc2[n]1[Mn]1([OH]C)(Cl)([n]3cc(C4NCc5cccc[n]5[Mn]([n]5cc(C(NC2)=[O]1)ncc5)([O]=4)([OH]C)(Cl)Cl)ncc3)Cl
Title of publication	Highly Efficient Isobutyraldehyde-Mediated Epoxidation of Cyclic Alkenes with Dioxygen Catalyzed by a Novel Dimeric Manganese(II) Complex Containing an Easy-to-Prepare Flexible Carboxamide Ligand
Authors of publication	Hamid Reza Khavasi; Koroush Sasan; Mahtab Pirouzmand; Samad Nejad Ebrahimi
Journal of publication	Inorganic Chemistry
Year of publication	2009
Journal volume	48
Pages of publication	5593 - 5595
a	12.7836 ± 0.0012 Å
b	6.9523 ± 0.0006 Å
c	17.2215 ± 0.0016 Å
α	90°
β	106.194 ± 0.007°
γ	90°
Cell volume	1469.8 ± 0.2 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 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	0.0269
Residual factor for significantly intense reflections	0.025
Weighted residual factors for significantly intense reflections	0.0621
Weighted residual factors for all reflections included in the refinement	0.0631
Goodness-of-fit parameter for all reflections included in the refinement	1.084
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
179062 (current)	2016-03-22	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/24.	4302481.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4302481.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4302481.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	4302481.cif
1125	2010-04-25	cif/4/ Adding CIFs for the Inorg-Chem-2009_11-24 deposition.	4302481.cif