Crystallography Open Database

Information card for entry 2003090

2003089 << 2003090 >> 2003091

Preview

Coordinates	2003090.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	4,8,12-trioxa-4,8,12,12c-tetrahydro-dibenzo[cd,mn]pyrenium hexafluorophosphate
Formula	C19 H9 F6 O3 P
Calculated formula	C19 H9 F6 O3 P
SMILES	c12cccc3c2[C+]2c4c(cccc4Oc4cccc(O1)c24)O3.[P](F)(F)(F)(F)(F)[F-]
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	13.015 ± 0.002 Å
b	13.015 ± 0.002 Å
c	16.859 ± 0.003 Å
α	90°
β	90°
γ	120°
Cell volume	2473.2 ± 0.7 Å³
Cell temperature	220 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	167
Hermann-Mauguin space group symbol	R -3 c :H
Hall space group symbol	-R 3 2"c
Residual factor for all reflections	0.0593
Residual factor for significantly intense reflections	0.0325
Weighted residual factors for all reflections included in the refinement	0.0993
Goodness-of-fit parameter for all reflections included in the refinement	1.022
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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