Information card for entry 7017669

Structure parameters

• Common name: DPBa
• Formula: C42 H48 Ba O4 P2
• Calculated formula: C42 H48 Ba O4 P2
• SMILES: [Ba]123456789%10([O](CC[O]1C)C)([O](CC[O]2C)C)([cH]1[cH]3[cH]4[cH]5[c]61P(c1ccccc1)c1ccccc1)[cH]1[c]9(P(c2ccccc2)c2ccccc2)[cH]%10[cH]8[cH]71
• Title of publication: Synthesis and characterisation of alkaline earth bis(diphenylphosphano)metallocene complexes and heterobimetallic alkaline earth metal/platinum(II) complexes [Ae(thf)(x)(η5-C5H4PPh2)2Pt(Me)2] (Ae = Ca, Sr, Ba).
• Authors of publication: Daniels, Daisy P.; Deacon, Glen B.; Harakat, Dominique; Jaroschik, Florian; Junk, Peter C.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 1
• Pages of publication: 267 - 277
• a: 9.2423 ± 0.0012 Å
• b: 17.0996 ± 0.0015 Å
• c: 25.117 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3969.5 ± 0.8 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1594
• Residual factor for significantly intense reflections: 0.077
• Weighted residual factors for significantly intense reflections: 0.0961
• Weighted residual factors for all reflections included in the refinement: 0.1214
• Goodness-of-fit parameter for all reflections included in the refinement: 0.949
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No