Crystallography Open Database

Information card for entry 1571706

Preview

Coordinates	1571706.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	Chlorido(2-{(2-hydroxyethyl)[tris(hydroxymethyl)methyl]amino}ethanolato-κ^5^<i>N</i>,<i>O</i>,<i>O</i>',<i>O</i>'',<i>O</i>''')copper(II)
Formula	C8 H18 Cl Cu N O5
Calculated formula	C8 H18 Cl Cu N O5
SMILES	[Cu]1234(Cl)[OH]CC([N]4(CC[OH]2)CCO3)(CO)C[OH]1
Title of publication	Chlorido(2-{(2-hydroxyethyl)[tris(hydroxymethyl)methyl]amino}ethanolato-κ5 N,O,O′,O′′,O′′′)copper(II)
Authors of publication	Fortis-Valera, Monserrat; Arroyo-Carmona, Rosa Elena; Pérez-Benítez, Aarón; Bernès, Sylvain
Journal of publication	IUCrData
Year of publication	2024
Journal volume	9
Journal issue	5
Pages of publication	x240439
a	7.2605 ± 0.0009 Å
b	10.4221 ± 0.0014 Å
c	14.668 ± 0.002 Å
α	90°
β	94.366 ± 0.012°
γ	90°
Cell volume	1106.7 ± 0.3 Å³
Cell temperature	109 ± 2 K
Ambient diffraction temperature	109 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0655
Residual factor for significantly intense reflections	0.0475
Weighted residual factors for significantly intense reflections	0.1144
Weighted residual factors for all reflections included in the refinement	0.1299
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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
300370 (current)	2025-07-05	Updating bibliography information from the data sent by Robert McMeeking. cod/ (saulius@pterodaktilis)	1571706.cif
292032	2024-05-25	cif/ Adding structures of 1571706 via cif-deposit CGI script.	1571706.cif