Crystallography Open Database

Information card for entry 2311974

2311973 << 2311974 >> 2311975

Preview

Coordinates	2311974.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	Diaquabis(2,6-diamino-7<i>H</i>-purin-1-ium-κ<i>N</i>^9^)bis(4,4'-oxydibenzoato-κ<i>O</i>)cobalt(II) dihydrate
Formula	C38 H38 Co N12 O14
Calculated formula	C38 H38 Co N12 O14
SMILES	c1[n](c2c([nH]1)nc([nH]c2N)N)[Co](OC(=O)c1ccc(cc1)Oc1ccc(cc1)C(=O)[O-])([OH2])([OH2])(OC(=O)c1ccc(Oc2ccc(cc2)C(=O)[O-])cc1)[n]1c[nH]c2c1c(N)[nH]c(n2)N.O.O
Title of publication	Synthesis, crystal structure and magnetic properties of diaquabis(2,6-diamino-7H-purin-1-ium-κN<sup>9</sup>)bis(4,4'-oxydibenzoato-κO)cobalt(II) dihydrate.
Authors of publication	Atria, Ana María; Parada, José; Moreno, Yanko; Suárez, Sebastián; Baggio, Ricardo; Peña, Octavio
Journal of publication	Acta crystallographica. Section C, Structural chemistry
Year of publication	2018
Journal volume	74
Journal issue	Pt 1
Pages of publication	37 - 44
a	7.356 ± 0.0009 Å
b	11.589 ± 0.0015 Å
c	12.0655 ± 0.0015 Å
α	73.757 ± 0.002°
β	88.232 ± 0.002°
γ	83.876 ± 0.002°
Cell volume	981.9 ± 0.2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0373
Residual factor for significantly intense reflections	0.034
Weighted residual factors for significantly intense reflections	0.0844
Weighted residual factors for all reflections included in the refinement	0.0869
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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
246195 (current)	2019-12-26	cif/ Adding structures of 2311974 via cif-deposit CGI script.	2311974.cif