Information card for entry 7023819

Structure parameters

• Formula: C66 H70 Ca N2 O4 P2 Se2
• Calculated formula: C66 H70 Ca N2 O4 P2 Se2
• SMILES: C(c1ccccc1)(c1ccccc1)[N]1=P(c2ccccc2)(c2ccccc2)[Se][Ca]12([O]1CCCC1)([O]1CCCC1)[N](C(c1ccccc1)c1ccccc1)=P(c1ccccc1)(c1ccccc1)[Se]2.O1CCCC1.O1CCCC1
• 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: 10.2981 ± 0.0009 Å
• b: 10.9898 ± 0.0009 Å
• c: 14.4141 ± 0.0013 Å
• α: 99.955 ± 0.007°
• β: 101.789 ± 0.008°
• γ: 103.034 ± 0.007°
• Cell volume: 1514.2 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0897
• Residual factor for significantly intense reflections: 0.0762
• Weighted residual factors for significantly intense reflections: 0.1998
• Weighted residual factors for all reflections included in the refinement: 0.2068
• Goodness-of-fit parameter for all reflections included in the refinement: 1.186
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No