Information card for entry 1501700

Structure parameters

• Formula: C37 H45 N2 O3 Sb
• Calculated formula: C37 H45 N2 O3 Sb
• SMILES: [Sb]1(Oc2c(O1)c(c1N3CCN(c1c2C(C)(C)C)CC3)C(C)(C)C)(c1ccccc1)(c1ccccc1)(c1ccccc1)[OH]C
• 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: 10.0526 ± 0.0002 Å
• b: 11.8361 ± 0.0003 Å
• c: 14.5638 ± 0.0003 Å
• α: 88.56°
• β: 82.17°
• γ: 68.61°
• Cell volume: 1597.88 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0256
• Residual factor for significantly intense reflections: 0.0227
• Weighted residual factors for significantly intense reflections: 0.0582
• Weighted residual factors for all reflections included in the refinement: 0.0608
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No