Crystallography Open Database

Information card for entry 2012585

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Structure parameters

Common name	poly[(μ~2~-thiocyanato-N,S)-bis(nicotinamide-N)copper(I)
Chemical name	catena-Poly[[bis(nicotinamide-κN^1^)copper(I)]-μ-thiocyanato-κ^2^N:S]
Formula	C13 H12 Cu N5 O2 S
Calculated formula	C13 H12 Cu N5 O2 S
SMILES	[Cu]([n]1cc(ccc1)C(=O)N)([n]1cc(ccc1)C(=O)N)SC#[N][Cu](SC#N)([n]1cc(ccc1)C(=O)N)[n]1cc(ccc1)C(=O)N
Title of publication	<i>catena</i>-Poly[[bis(nicotinamide-κ<i>N</i>^1^)copper(I)]-μ-thiocyanato-κ^2^<i>N</i>:<i>S</i>]
Authors of publication	Jeß, Inke
Journal of publication	Acta Crystallographica Section C
Year of publication	2002
Journal volume	58
Journal issue	3
Pages of publication	m190 - m192
a	8.9304 ± 0.0004 Å
b	21.3533 ± 0.0012 Å
c	7.5895 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	1447.27 ± 0.12 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.042
Residual factor for significantly intense reflections	0.03
Weighted residual factors for significantly intense reflections	0.073
Weighted residual factors for all reflections included in the refinement	0.078
Goodness-of-fit parameter for all reflections included in the refinement	1.104
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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