Crystallography Open Database

Information card for entry 2311866

Preview

Coordinates	2311866.cif
Original IUCr paper	HTML

Structure parameters

Common name	barium <i>p</i>-arsanilate trihydrate
Chemical name	<i>catena</i>-Poly[[triaquabarium]-bis[μ~2~-hydrogen (4-aminophenyl)arsonato-κ^2^<i>O</i>:<i>O</i>']]
Formula	C12 H20 As2 Ba N2 O9
Calculated formula	C12 H20 As2 Ba N2 O9
SMILES	[Ba]1([OH2])([OH2])([OH2])O[As](c2ccc(N)cc2)(O)=[O][Ba]([OH2])([OH2])([OH2])(O[As](c2ccc(N)cc2)(O)=[O]1)(O[As](=O)(O)c1ccc(cc1)N)O[As](=O)(O)c1ccc(cc1)N
Title of publication	The coordination complex structures and hydrogen bonding in the three-dimensional alkaline earth metal salts (Mg, Ca, Sr and Ba) of (4-aminophenyl)arsonic acid.
Authors of publication	Smith, Graham; Wermuth, Urs D.
Journal of publication	Acta crystallographica. Section C, Structural chemistry
Year of publication	2017
Journal volume	73
Journal issue	Pt 1
Pages of publication	61 - 67
a	9.9997 ± 0.0008 Å
b	7.7305 ± 0.0006 Å
c	23.979 ± 0.002 Å
α	90°
β	98.214 ± 0.007°
γ	90°
Cell volume	1834.6 ± 0.3 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	I 1 2/a 1
Hall space group symbol	-I 2ya
Residual factor for all reflections	0.0259
Residual factor for significantly intense reflections	0.0228
Weighted residual factors for significantly intense reflections	0.054
Weighted residual factors for all reflections included in the refinement	0.0549
Goodness-of-fit parameter for all reflections included in the refinement	1.096
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
246145 (current)	2019-12-26	cif/ Adding structures of 2311863, 2311864, 2311865, 2311866 via cif-deposit CGI script.	2311866.cif