Information card for entry 7008475

Structure parameters

• Formula: C32 H42 B10 Cl2 Ni P2
• Calculated formula: C32 H42 B10 Cl2 Ni P2
• SMILES: [Ni]123456([P](CC[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[C]178[C]9%102([BH]2%11%127[BH]731[BH]135[BH]527[BH]27%12[BH]%12%10%11[BH]%1049[BH]461[BH]2%12%10[BH]3574)CCC8.C(Cl)Cl
• Title of publication: The synthesis and characterisation of 4,1,2-MC2B10 metallacarboranes.
• Authors of publication: McIntosh, Ruaraidh; Ellis, David; Gil-Lostes, Javier; Dalby, Kelly J.; Rosair, Georgina M.; Welch, Alan J.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2005
• Journal issue: 10
• Pages of publication: 1842 - 1846
• a: 10.403 ± 0.0012 Å
• b: 16.4829 ± 0.0012 Å
• c: 20.251 ± 0.002 Å
• α: 90°
• β: 92.788 ± 0.004°
• γ: 90°
• Cell volume: 3468.4 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0981
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.1264
• Weighted residual factors for all reflections included in the refinement: 0.1617
• Goodness-of-fit parameter for all reflections included in the refinement: 0.889
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No