Information card for entry 4311903

Structure parameters

• Common name: tris(isonicotinoyl)cyclotriguaiacylene
• Formula: C42 H33 N3 O9
• Calculated formula: C42 H33 N3 O9
• SMILES: c1cc(ccn1)C(=O)Oc1c(OC)cc2c(c1)Cc1cc(c(OC(=O)c3ccncc3)cc1Cc1cc(c(OC(=O)c3ccncc3)cc1C2)OC)OC
• Title of publication: Interwoven 2-D Coordination Network Prepared from the Molecular Host Tris(isonicotinoyl)cyclotriguaiacylene and Silver(I) Cobalt(III) Bis(dicarbollide)
• Authors of publication: Michaele J. Hardie; Christopher J. Sumby
• Journal of publication: Inorganic Chemistry
• Year of publication: 2004
• Journal volume: 43
• Pages of publication: 6872 - 6874
• a: 16.479 ± 0.002 Å
• b: 16.479 ± 0.002 Å
• c: 53.626 ± 0.011 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 12612 ± 3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 167
• Hermann-Mauguin space group symbol: R -3 c :H
• Hall space group symbol: -R 3 2"c
• Residual factor for all reflections: 0.0952
• Residual factor for significantly intense reflections: 0.0854
• Weighted residual factors for significantly intense reflections: 0.2365
• Weighted residual factors for all reflections included in the refinement: 0.2491
• Goodness-of-fit parameter for all reflections included in the refinement: 1.131
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No