Crystallography Open Database

Information card for entry 2233657

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Structure parameters

Chemical name	Bis(acetato-κ^2^<i>O</i>,<i>O</i>')(2,2':6',2''- terpyridine-κ^3^<i>N</i>,<i>N</i>',<i>N</i>'')manganese(II) dihydrate
Formula	C19 H21 Mn N3 O6
Calculated formula	C19 H21 Mn N3 O6
SMILES	[Mn]1234([O]=C(O1)C)([O]=C(O2)C)[n]1c(cccc1c1[n]4cccc1)c1[n]3cccc1.O.O
Title of publication	Bis(acetato-κ^2^<i>O</i>,<i>O</i>')(2,2':6',2''-terpyridine-κ^3^<i>N</i>,<i>N</i>',<i>N</i>'')manganese(II) dihydrate
Authors of publication	Ha, Kwang
Journal of publication	Acta Crystallographica Section E
Year of publication	2012
Journal volume	68
Journal issue	2
Pages of publication	m124
a	8.4367 ± 0.001 Å
b	22.921 ± 0.002 Å
c	11.4952 ± 0.0011 Å
α	90°
β	116.532 ± 0.007°
γ	90°
Cell volume	1988.8 ± 0.4 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	5
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	0.1308
Residual factor for significantly intense reflections	0.0545
Weighted residual factors for significantly intense reflections	0.1119
Weighted residual factors for all reflections included in the refinement	0.1462
Goodness-of-fit parameter for all reflections included in the refinement	0.926
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.	2233657.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.	2233657.cif
120072	2014-07-11	Adding DOIs to range 2 structures.	2233657.cif
38470	2012-03-04	../uploads/cif-deposit/cod/cif Adding structures of 2233657 via cif-deposit CGI script.	2233657.cif