Crystallography Open Database

Information card for entry 2238709

Preview

Coordinates	2238709.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	Hexaaquabis[3,5-bis(hydroxyimino)-1-methyl-2,4,6-trioxocyclohexanido-κ^2^<i>N</i>^3^,<i>O</i>^4^]barium tetrahydrate
Formula	C14 H30 Ba N4 O20
Calculated formula	C14 H30 Ba N4 O20
SMILES	C1(C(=[N]2O)C(=O)C(=C([O-])/C1=N\O)C)=[O][Ba]12([OH2])([OH2])([OH2])([OH2])([OH2])([OH2])[O]=C2C(=[N]1O)C(=O)C(=C([O-])/C2=N\O)C
Title of publication	Hexaaquabis[3,5-bis(hydroxyimino)-1-methyl-2,4,6-trioxocyclohexanido-κ^2^<i>N</i>^3^,<i>O</i>^4^]barium tetrahydrate
Authors of publication	Dinh Do, Nguyen; Kovalchukova, Olga; Stash, Adam; Strashnova, Svetlana
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	11
Pages of publication	m602 - m603
a	17.235 ± 0.003 Å
b	6.736 ± 0.001 Å
c	23.074 ± 0.005 Å
α	90°
β	108.61 ± 0.03°
γ	90°
Cell volume	2538.7 ± 0.9 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0656
Residual factor for significantly intense reflections	0.0178
Weighted residual factors for significantly intense reflections	0.0458
Weighted residual factors for all reflections included in the refinement	0.0481
Goodness-of-fit parameter for all reflections included in the refinement	0.976
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
176798 (current)	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.	2238709.cif
91099	2013-12-09	cif/ Adding structures of 2238709 via cif-deposit CGI script.	2238709.cif