Information card for entry 2003084

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 ų
• 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 Fobs: No