Crystallography Open Database

Information card for entry 2012989

2012988 << 2012989 >> 2012990

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Coordinates	2012989.cif
Structure factors	2012989.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	Aquanitrato(3-hydroxy-5-hydroxymethyl-2-methylpyridine-4-carboxaldehyde 3-methylisothiosemicarbazone-κ^3^O,N^1^,N^4^)copper(II) nitrate
Formula	C10 H16 Cu N6 O9 S
Calculated formula	C10 H16 Cu N6 O9 S
SMILES	[Cu]12([N](NC(=[NH]1)SC)=Cc1c(O2)c(C)[nH+]cc1CO)ON(=O)(=O).O.N(=O)(=O)[O-]
Title of publication	Transition metal complexes with thiosemicarbazide-based ligands. XLIV. Aqua(3-hydroxy-5-hydroxymethyl-2-methylpyridine-4-carboxaldehyde 3-methylisothiosemicarbazone-κ^3^<i>O</i>,<i>N</i>^1^,<i>N</i>^4^)nitratocopper(II) nitrate
Authors of publication	Leovac, Vukadin M.; Jevtović, Violeta S.; Bogdanović, Goran A.
Journal of publication	Acta Crystallographica Section C
Year of publication	2002
Journal volume	58
Journal issue	10
Pages of publication	m514 - m516
a	7.945 ± 0.003 Å
b	9.262 ± 0.003 Å
c	11.701 ± 0.003 Å
α	85.13 ± 0.02°
β	89.34 ± 0.03°
γ	80.35 ± 0.03°
Cell volume	845.8 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 3 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 all reflections	0.045
Residual factor for significantly intense reflections	0.034
Weighted residual factors for significantly intense reflections	0.09
Weighted residual factors for all reflections included in the refinement	0.095
Goodness-of-fit parameter for all reflections included in the refinement	1.047
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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