Information card for entry 7052953

Structure parameters

• Formula: C67 H90 In N5 O6
• Calculated formula: C67 H90 In N5 O6
• SMILES: [In]123(Oc4c(ccc(c4O1)C(C)(C)C)C(C)(C)C)(Oc1c(O2)c(ccc1C(C)(C)C)C(C)(C)C)Oc1c(O3)c(ccc1C(C)(C)C)C(C)(C)C.n1(c[n+](cc1)c1c(cccc1C)C)c1c(cccc1C)C.N#CC.N#CC.N#CC
• Title of publication: The interaction of N,N′-bis(2,6-dimethylphenyl)imidazol-2-ylidene with o-benzosemiquinonato zinc(ii) and indium(iii) complexes
• Authors of publication: Ilyakina, Ekaterina V.; Poddel'sky, Andrey I.; Piskunov, Alexandr V.; Fukin, Georgii K.; Bogomyakov, Artem S.; Cherkasov, Vladimir K.; Abakumov, Gleb A.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2012
• Journal volume: 36
• Journal issue: 10
• Pages of publication: 1944
• a: 12.3212 ± 0.0007 Å
• b: 40.491 ± 0.002 Å
• c: 12.8009 ± 0.0007 Å
• α: 90°
• β: 97.002 ± 0.001°
• γ: 90°
• Cell volume: 6338.7 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0727
• Residual factor for significantly intense reflections: 0.0633
• Weighted residual factors for significantly intense reflections: 0.1562
• Weighted residual factors for all reflections included in the refinement: 0.1621
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No