Crystallography Open Database

Information card for entry 7116841

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Structure parameters

Formula	C32 H24 N4 Ni S2
Calculated formula	C32 H24 N4 Ni S2
SMILES	c1ccc2=C(c3ccc4c5ccc6C(=c7ccc[n]7[Ni]([n]12)(n34)n56)c1ccc(cc1)SC)c1ccc(cc1)SC
Title of publication	On Zn(II) 2,2'-bisdipyrrin circular helicates
Authors of publication	Stephane A. Baudron; Herve Ruffin; Mir Wais Hosseini
Journal of publication	Chem.Commun.
Year of publication	2015
Journal volume	51
Pages of publication	5906
a	9.9075 ± 0.0002 Å
b	12.3331 ± 0.0003 Å
c	12.436 ± 0.0003 Å
α	64.149 ± 0.001°
β	69.893 ± 0.001°
γ	79.482 ± 0.001°
Cell volume	1283.19 ± 0.05 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.049
Residual factor for significantly intense reflections	0.0344
Weighted residual factors for significantly intense reflections	0.0762
Weighted residual factors for all reflections included in the refinement	0.0828
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	No

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