Crystallography Open Database

Information card for entry 2003086

2003085 << 2003086 >> 2003087

Preview

Coordinates	2003086.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	2,6,10-tri-tert-butyl-4,8,12-trioxa-4,8,12,12c-tetrahydro- dibenzo[cd,mn]pyrenium hexafluorophosphate acetonitrile
Formula	C33 H36 F6 N O3 P
Calculated formula	C33 H36.009 F6 N O3 P
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	12.085 ± 0.002 Å
b	11.347 ± 0.002 Å
c	22.93 ± 0.005 Å
α	90°
β	102.87 ± 0.03°
γ	90°
Cell volume	3065.4 ± 1.1 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0484
Residual factor for significantly intense reflections	0.0364
Weighted residual factors for all reflections included in the refinement	0.0997
Goodness-of-fit parameter for all reflections included in the refinement	1.043
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Version history is temporarily not available due to server issues.