Crystallography Open Database

Information card for entry 2003084

2003083 << 2003084 >> 2003085

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Coordinates	2003084.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	Bis(4,8,12-trioxa-4,8,12,12c-tetrahydro-dibenzo[cd,mn]pyrenium) tetradecachlorohexamolybdate
Formula	C38 H18 Cl14 Mo6 O6
Calculated formula	C38 H18 Cl14 Mo6 O6
SMILES	[C+]12c3c4cccc3Oc3cccc(c13)Oc1cccc(O4)c21.Cl[Mo]123[Cl]4[Mo]56(Cl)[Cl]7[Mo]89(Cl)[Cl]%10[Mo]%11(Cl)([Cl]1[Mo](Cl)([Cl]25)([Cl]8%11)[Cl]69)[Cl]3[Mo]47%10Cl.[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	18.205 ± 0.004 Å
b	13.54 ± 0.003 Å
c	18.679 ± 0.004 Å
α	90°
β	97.93 ± 0.03°
γ	90°
Cell volume	4560.3 ± 1.8 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0288
Residual factor for significantly intense reflections	0.0221
Weighted residual factors for all reflections included in the refinement	0.0563
Goodness-of-fit parameter for all reflections included in the refinement	1.094
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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