Crystallography Open Database

Information card for entry 2012823

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Structure parameters

Chemical name	N,N'-diphenyl-1,4-phenylenediammonium bis(4-toluenesulfonate)
Formula	C32 H32 N2 O6 S2
Calculated formula	C32 H32 N2 O6 S2
SMILES	c1(ccccc1)[NH2+]c1ccc(cc1)[NH2+]c1ccccc1.S(=O)(=O)(c1ccc(cc1)C)[O-].S(=O)(=O)(c1ccc(cc1)C)[O-]
Title of publication	A comparative study of intermolecular interactions in the crystal structures of phenyl/phenyl end-capped oligoanilines
Authors of publication	Gawlicka-Chruszcz, Anna; Stadnicka, Katarzyna; N,N'-diphenyl-1,4-phenylenediammonium bis(4-toluenesulfonate)
Journal of publication	Acta Crystallographica Section C
Year of publication	2002
Journal volume	58
Journal issue	7
Pages of publication	o416 - o420
a	10.9886 ± 0.0004 Å
b	12.3322 ± 0.0004 Å
c	11.9612 ± 0.0005 Å
α	90°
β	112.829 ± 0.0002°
γ	90°
Cell volume	1493.93 ± 0.1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/a 1
Hall space group symbol	-P 2yab
Residual factor for all reflections	0.081
Residual factor for significantly intense reflections	0.066
Weighted residual factors for significantly intense reflections	0.176
Weighted residual factors for all reflections included in the refinement	0.196
Goodness-of-fit parameter for all reflections included in the refinement	0.965
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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