Information card for entry 4332261

Structure parameters

• Formula: C100 H122 Co2 N4 O9
• Calculated formula: C96 H114 Co2 N4 O8
• SMILES: [Co]123(Oc4cc(cc(c4O1)C(C)(C)C)C(C)(C)C)(Oc1c(cc(cc1O2)C(C)(C)C)C(C)(C)C)[n]1ccccc1c1[n]3cc(cc1)c1ccc(cc1)c1ccc2[n]([Co]34(Oc5cc(cc(c5O3)C(C)(C)C)C(C)(C)C)(Oc3cc(cc(c3O4)C(C)(C)C)C(C)(C)C)[n]3c2cccc3)c1.Cc1ccccc1.Cc1ccccc1
• Title of publication: Testing Bridge-Mediated Differences in Dinuclear Valence Tautomeric Behavior
• Authors of publication: Bin-Salamon, Sofi; Brewer, Scott H.; Depperman, Ezra C.; Franzen, Stefan; Kampf, Jeff W.; Kirk, Martin L.; Kumar, R. Krishna; Lappi, Simon; Peariso, Katrina; Preuss, Kathryn E.; Shultz, David A.
• Journal of publication: Inorganic Chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 11
• Pages of publication: 4461 - 4467
• a: 16.862 ± 0.003 Å
• b: 26.337 ± 0.005 Å
• c: 26.737 ± 0.005 Å
• α: 90°
• β: 124.136 ± 0.003°
• γ: 90°
• Cell volume: 9828 ± 3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1612
• Residual factor for significantly intense reflections: 0.0755
• Weighted residual factors for significantly intense reflections: 0.1447
• Weighted residual factors for all reflections included in the refinement: 0.1618
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No