Crystallography Open Database

Information card for entry 1558413

Preview

Coordinates	1558413.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	trans-Bis[2-amino-2-hydroxymethyl-1,3-propanediolato-O,N]copper(II) Potassium Bromide [Cu(C4H10NO3)2]KBr.2H2O
Formula	C8 H24 Br Cu K N2 O8
Calculated formula	C8 Br Cu K N2 O8
SMILES	[K+].O.[NH2]1C(CO)(CO[Cu]21[NH2]C(CO2)(CO)CO)CO.[Br-].O
Title of publication	Copper(II) Complexes of 2-Amino-2-hydroxymethyl-1,3-propanediol. Part 4. Synthesis, Structure and Thermal Behavior of trans-Bis[2-amino-2-hydroxymethyl-1,3-propanediolato-O,N]copper(II) Potassium Fluoride and Bromide, [Cu(C4H10NO3)2]KF.3H2O and [Cu(C4H10NO3)2]KBr.2H2O
Authors of publication	Kotila, Sirpa; Valkonen, Jussi
Journal of publication	Acta Chemica Scandinavica
Year of publication	1994
Journal volume	48
Pages of publication	312 - 318
a	18.482 ± 0.002 Å
b	9.805 ± 0.001 Å
c	8.776 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	1590.4 ± 0.6 Å³
Ambient diffraction temperature	294 K
Number of distinct elements	7
Space group number	54
Hermann-Mauguin space group symbol	P c c a
Hall space group symbol	-P 2a 2ac
Residual factor for significantly intense reflections	0.036
Weighted residual factors for significantly intense reflections	0.04
Goodness-of-fit parameter for all reflections included in the refinement	2.381
Diffraction radiation probe	x-ray
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
253442 (current)	2020-06-25	cif/ Adding structures of 1558413 via cif-deposit CGI script.	1558413.cif