Crystallography Open Database

Information card for entry 1558519

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Coordinates	1558519.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[Cu(trisH-1)(tris)(H2O)]Br.H2O
Formula	C8 H25 Br Cu N2 O8
Calculated formula	C8 Br Cu N2 O8
SMILES	[Br-].[Cu]123([OH2])([OH]CC([NH2]2)(C[OH]1)CO)OCC([NH2]3)(CO)CO.O
Title of publication	Copper(II) Complexes of 2-Amino-2-hydroxymethyl-1,3-propanediol. Part 5. Synthesis, Structure and Thermal Behavior of cis-[2-Amino-2-hydroxymethyl-1,3-propanediol-O,O,N][2-amino-2-hydroxymethyl -1,3-propanediolato-O,N]aquacopper(II) Halide Monohydrate [Cu(C4H10NO3)(C4H11NO3)(H2O)]X.H2O, where X = F-, Cl-, Br-, I-
Authors of publication	Kotila, Sirpa
Journal of publication	Acta Chemica Scandinavica
Year of publication	1994
Journal volume	48
Pages of publication	742 - 752
a	6.574 ± 0.001 Å
b	11.929 ± 0.002 Å
c	19.792 ± 0.002 Å
α	88.09 ± 0.01°
β	83.43 ± 0.01°
γ	89.72 ± 0.01°
Cell volume	1541.1 ± 0.4 Å³
Ambient diffraction temperature	294 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.039
Weighted residual factors for significantly intense reflections	0.039
Goodness-of-fit parameter for all reflections included in the refinement	1.638
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
254068 (current)	2020-07-07	cif/ Adding structures of 1558519 via cif-deposit CGI script.	1558519.cif