Information card for entry 4066897

Structure parameters

• Formula: C34 H29 Cl6 Ni P Se
• Calculated formula: C34.001 H29.001 Cl6.003 Ni P Se
• SMILES: [Ni]1234([Se]C#Cc5ccc(cc5)C)([P](c5ccccc5)(c5ccccc5)c5ccccc5)[cH]5[cH]1[cH]2[cH]3[cH]45.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
• Title of publication: Alkynyl Selenolate Complexes of Iron, Nickel, and Molybdenum
• Authors of publication: Caldwell, Lorraine M.; Hill, Anthony F.; Hulkes, Alexander G.; McQueen, Caitlin M. A.; White, Andrew J. P.; Williams, David J.
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 23
• Pages of publication: 6350
• a: 14.164 ± 0.006 Å
• b: 17.521 ± 0.006 Å
• c: 15.348 ± 0.01 Å
• α: 90°
• β: 105.6 ± 0.04°
• γ: 90°
• Cell volume: 3669 ± 3 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1298
• Residual factor for significantly intense reflections: 0.066
• Weighted residual factors for significantly intense reflections: 0.1381
• Weighted residual factors for all reflections included in the refinement: 0.1594
• Goodness-of-fit parameter for all reflections included in the refinement: 0.964
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No