Information card for entry 7719313

Structure parameters

• Formula: C76 H76 Ba O4
• Calculated formula: C76 H76 Ba O4
• Title of publication: <i>Ansa</i>-effects in alkaline earth metal octaphenylmetallocenophanes and a derived <i>ansa</i>-ferrocene.
• Authors of publication: Shephard, Angus C. G.; Bouammali, Amal; Delon, Aymeric; Guo, Zhifang; Chevreux, Sylviane; Niebel, Claude; Dautel, Olivier; Simler, Thomas; Deacon, Glen B.; Junk, Peter C.; Jaroschik, Florian
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2025
• Journal volume: 54
• Journal issue: 37
• Pages of publication: 13918 - 13928
• a: 11.2111 ± 0.0002 Å
• b: 16.1916 ± 0.0002 Å
• c: 16.8585 ± 0.0003 Å
• α: 90°
• β: 104.361 ± 0.002°
• γ: 90°
• Cell volume: 2964.62 ± 0.09 ų
• Cell temperature: 123.01 ± 0.1 K
• Ambient diffraction temperature: 123.01 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0477
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0691
• Weighted residual factors for all reflections included in the refinement: 0.073
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No