Crystallography Open Database

Information card for entry 2003087

2003086 << 2003087 >> 2003088

Preview

Coordinates	2003087.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	Bis(2,6,10-tri-tert-butyl-4,8,12-trioxa-4,8,12,12c-tetrahydro- dibenzo[cd,mn]pyrenium) tetradecachlorohexamolybdate
Formula	C62 H66 Cl14 Mo6 O6
Calculated formula	C62 H66 Cl14 Mo6 O6
SMILES	[C+]12c3c4cc(cc3Oc3cc(cc(Oc5cc(cc(c15)O4)C(C)(C)C)c23)C(C)(C)C)C(C)(C)C.Cl[Mo]123[Cl]4[Mo]56(Cl)[Cl]7[Mo]89(Cl)[Cl]%10[Mo]%11(Cl)([Cl]1[Mo]4(Cl)([Cl]58)[Cl]9%11)[Cl]2[Mo]7%10(Cl)[Cl]36.[C+]12c3c4cc(cc3Oc3cc(cc(Oc5cc(cc(c15)O4)C(C)(C)C)c23)C(C)(C)C)C(C)(C)C
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	17.157 ± 0.003 Å
b	11.13 ± 0.002 Å
c	18.456 ± 0.004 Å
α	90°
β	96.4 ± 0.03°
γ	90°
Cell volume	3502.3 ± 1.2 Å³
Cell temperature	120 ± 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0294
Residual factor for significantly intense reflections	0.0234
Weighted residual factors for all reflections included in the refinement	0.0582
Goodness-of-fit parameter for all reflections included in the refinement	1.097
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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