Information card for entry 7017671

Structure parameters

• Common name: 6b
• Formula: C38 H38 Ca O2 P2
• Calculated formula: C38 H38 Ca O2 P2
• SMILES: [cH-]1cccc1P(c1ccccc1)c1ccccc1.[Ca]1[O](C)CC[O]1C.[cH-]1cccc1P(c1ccccc1)c1ccccc1
• 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: 8.4669 ± 0.0002 Å
• b: 14.9498 ± 0.0004 Å
• c: 26.8694 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3401.09 ± 0.17 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0629
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.0871
• Weighted residual factors for all reflections included in the refinement: 0.0961
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No