Crystallography Open Database

Information card for entry 2003085

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Preview

Coordinates	2003085.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	Bis(4,8,12-trioxa-4,8,12,12c-tetrahydro-dibenzo[cd,mn]pyrenium) dithionate
Formula	C38 H18 O12 S2
Calculated formula	C38 H18 O12 S2
SMILES	[C+]12c3c4cccc3Oc3cccc(c13)Oc1cccc(O4)c21.[O-]S(=O)(=O)S(=O)(=O)[O-].[C+]12c3c4cccc3Oc3cccc(c13)Oc1cccc(O4)c21
Title of publication	The geometry and structural properties of the 4,8,12-trioxa-4,8,12,12c-tetrahydrodibenzo[cd,mn]pyrene system in the cationic state. Structures of a planar organic cation with various monovalent and divalent anions
Authors of publication	Krebs, Frederik C.; Laursen, Bo W.; Johannsen, Ib; Faldt, André; Bechgaard, Klaus; Jacobsen, Claus S.; Thorup, Niels; Boubekeur, Kamal
Journal of publication	Acta Crystallographica, Section B: Structural Science
Year of publication	1999
Journal volume	55
Journal issue	3
Pages of publication	410 - 423
a	8.63 ± 0.0017 Å
b	8.968 ± 0.0018 Å
c	9.876 ± 0.002 Å
α	97.91 ± 0.03°
β	102.37 ± 0.03°
γ	108.61 ± 0.03°
Cell volume	689.8 ± 0.3 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0375
Residual factor for significantly intense reflections	0.0323
Weighted residual factors for all reflections included in the refinement	0.0923
Goodness-of-fit parameter for all reflections included in the refinement	1.024
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

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