Information card for entry 1501699

Structure parameters

• Formula: C36 H42 N O4 Sb
• Calculated formula: C36 H42 N O4 Sb
• SMILES: [Sb]1(Oc2c(c(OC)c(OC)c(c2O1)C(C)(C)C)C(C)(C)C)(c1ccccc1)(c1ccccc1)c1ccccc1.N#CC
• Title of publication: Experimental and theoretical investigation of topological and energetic characteristics of Sb complexes reversibly binding molecular oxygen.
• Authors of publication: Fukin, Georgy K.; Baranov, Evgenii V.; Jelsch, Christian; Guillot, Benoît; Poddel'sky, Andrey I.; Cherkasov, Vladimir K.; Abakumov, Gleb A.
• Journal of publication: The journal of physical chemistry. A
• Year of publication: 2011
• Journal volume: 115
• Journal issue: 29
• Pages of publication: 8271 - 8281
• a: 13.5746 ± 0.0006 Å
• b: 15.9506 ± 0.0007 Å
• c: 15.0855 ± 0.0007 Å
• α: 90°
• β: 97.841 ± 0.001°
• γ: 90°
• Cell volume: 3235.8 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0342
• Residual factor for significantly intense reflections: 0.0266
• Weighted residual factors for significantly intense reflections: 0.0659
• Weighted residual factors for all reflections included in the refinement: 0.0684
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No