Information card for entry 7118013

Structure parameters

• Formula: C118 H192 Au2 O P2
• Calculated formula: C118 H192 Au2 O P2
• SMILES: [Au]([P]12CCCCCCCCCCCCCC[P]([Au]c3c(cccc3c3c(cc(cc3C(C)C)C(C)C)C(C)C)c3c(cc(cc3C(C)C)C(C)C)C(C)C)(CCCCCCCCCCCCCC1)CCCCCCCCCCCCCC2)c1c(cccc1c1c(cc(cc1C(C)C)C(C)C)C(C)C)c1c(cc(cc1C(C)C)C(C)C)C(C)C.CCOCC
• Title of publication: Steric control of the in/out sense of bridgehead substituents in macrobicyclic compounds: isolation of new 'crossed chain' variants of in/out isomers
• Authors of publication: Michael Stollenz; Deeb Taher; Nattamai Bhuvanesh; Joseph H. Reibenspies; Zuzana Baranova; John A. Gladysz
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 16053
• a: 47.793 ± 0.003 Å
• b: 13.1566 ± 0.0009 Å
• c: 17.5594 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 11041.2 ± 1.3 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0327
• Residual factor for significantly intense reflections: 0.0307
• Weighted residual factors for significantly intense reflections: 0.0658
• Weighted residual factors for all reflections included in the refinement: 0.0664
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No