Crystallography Open Database

Information card for entry 2012582

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Structure parameters

Chemical name	aquochloro(1,10-phenanthroline-N,N')(4-methylphenylsulfonate-O)copper(II)
Formula	C19 H17 Cl Cu N2 O4 S
Calculated formula	C19 H17 Cl Cu N2 O4 S
SMILES	[Cu]1([OH2])(Cl)(OS(=O)(=O)c2ccc(cc2)C)[n]2cccc3c2c2[n]1cccc2cc3
Title of publication	Aquachloro(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')(<i>p</i>-toluenesulfonato-κ<i>O</i>)copper(II)
Authors of publication	Aller, Cristina; Castro, Jesús; Pérez-Lourido, Paulo; Labisbal, Elena; García-Vázquez, José Arturo
Journal of publication	Acta Crystallographica Section C
Year of publication	2002
Journal volume	58
Journal issue	3
Pages of publication	m155 - m157
a	7.0887 ± 0.0007 Å
b	9.9723 ± 0.0009 Å
c	14.417 ± 0.0013 Å
α	83.773 ± 0.002°
β	78.629 ± 0.002°
γ	77.153 ± 0.002°
Cell volume	971.9 ± 0.16 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0509
Residual factor for significantly intense reflections	0.0468
Weighted residual factors for significantly intense reflections	0.1227
Weighted residual factors for all reflections included in the refinement	0.1259
Goodness-of-fit parameter for all reflections included in the refinement	1.028
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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