Information card for entry 7023817

Structure parameters

• Formula: C58 H58 Ba N2 O2 P2 Se2
• Calculated formula: C58 H58 Ba N2 O2 P2 Se2
• SMILES: [Ba]12([Se]P(c3ccccc3)(=[N]1C(c1ccccc1)c1ccccc1)c1ccccc1)([Se]P(c1ccccc1)(=[N]2C(c1ccccc1)c1ccccc1)c1ccccc1)([O]1CCCC1)[O]1CCCC1
• Title of publication: Heavier alkaline earth metal complexes with phosphinoselenoic amides: evidence of direct M-Se contact (M = Ca, Sr, Ba).
• Authors of publication: Kottalanka, Ravi K.; Naktode, Kishor; Anga, Srinivas; Nayek, Hari Pada; Panda, Tarun K.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 14
• Pages of publication: 4947 - 4956
• a: 15.7828 ± 0.0007 Å
• b: 11.0357 ± 0.0003 Å
• c: 16.9825 ± 0.0007 Å
• α: 90°
• β: 117.366 ± 0.005°
• γ: 90°
• Cell volume: 2626.9 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0583
• Residual factor for significantly intense reflections: 0.0545
• Weighted residual factors for significantly intense reflections: 0.1354
• Weighted residual factors for all reflections included in the refinement: 0.1396
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No