Information card for entry 4343283

Structure parameters

• Formula: C55.5 H80 Ga N3 O2 S
• Calculated formula: C55.5 H80 Ga N3 O2 S
• SMILES: [Ga]12(Oc3c(N1c1c(cccc1C(C)C)C(C)C)cc(cc3C(C)(C)C)C(C)(C)C)(Oc1c(N2c2c(cccc2C(C)C)C(C)C)cc(cc1C(C)(C)C)C(C)(C)C)N=C=S.CCCCC
• Title of publication: Indirect Magnetic Exchange between o-Iminosemiquinonate Ligands Controlled by Apical Substituent in Pentacoordinated Gallium(III) Complexes.
• Authors of publication: Piskunov, Alexander V.; Ershova, Irina V.; Bogomyakov, Artem S.; Starikov, Andrey G.; Fukin, Georgy K.; Cherkasov, Vladimir K.
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 13
• Pages of publication: 6090 - 6099
• a: 12.60906 ± 0.00016 Å
• b: 22.9041 ± 0.0002 Å
• c: 18.84609 ± 0.00019 Å
• α: 90°
• β: 90.0528 ± 0.0011°
• γ: 90°
• Cell volume: 5442.73 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0515
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.091
• Weighted residual factors for all reflections included in the refinement: 0.0954
• 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