Information card for entry 2003087

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 ų
• 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 Fobs: No