Crystallography Open Database

Information card for entry 2238837

Preview

Coordinates	2238837.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	Bis(acetylacetonato-κ^2^<i>O</i>,<i>O</i>')(pyridine-κ<i>N</i>)(thiocyanato-κ<i>N</i>)manganese(III)
Formula	C16 H19 Mn N2 O4 S
Calculated formula	C16 H19 Mn N2 O4 S
SMILES	CC1=CC(C)=[O][Mn]2(N=C=S)(O1)([n]1ccccc1)OC(=CC(C)=[O]2)C
Title of publication	Bis(acetylacetonato-κ^2^<i>O</i>,<i>O</i>')(pyridine-κ<i>N</i>)(thiocyanato-κ<i>N</i>)manganese(III): a redetermination using data from a single crystal
Authors of publication	Suckert, Stefan; Jess, Inke; Näther, Christian
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	12
Pages of publication	m657
a	13.8803 ± 0.0006 Å
b	8.3195 ± 0.0005 Å
c	15.9035 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	1836.49 ± 0.16 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	6
Space group number	36
Hermann-Mauguin space group symbol	C m c 21
Hall space group symbol	C 2c -2
Residual factor for all reflections	0.0346
Residual factor for significantly intense reflections	0.0302
Weighted residual factors for significantly intense reflections	0.064
Weighted residual factors for all reflections included in the refinement	0.066
Goodness-of-fit parameter for all reflections included in the refinement	1.044
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
301806 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure.	2238837.cif
176798	2016-02-21	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23.	2238837.cif
92042	2014-01-12	cif/ Adding structures of 2238837 via cif-deposit CGI script.	2238837.cif