Information card for entry 7010389

Structure parameters

• Formula: C38 H27 Co2 N O4 P2
• Calculated formula: C38 H27 Co2 N O4 P2
• SMILES: [C]12(=[CH]3[Co]41([P](C[P]([Co]234(C#[O])C#[O])(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(C#[O])C#[O])c1ccc(cc1)C#N
• Title of publication: Structural and electronic variations in cobalt‒alkyne clusters †
• Authors of publication: Snaith, Tom J.; Low, Paul J.; Rousseau, Roger; Puschmann, Horst; Howard, Judith A. K.
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2001
• Journal issue: 3
• Pages of publication: 292
• a: 9.3295 ± 0.0002 Å
• b: 16.6546 ± 0.0004 Å
• c: 11.1253 ± 0.0003 Å
• α: 90°
• β: 92.212 ± 0.01°
• γ: 90°
• Cell volume: 1727.35 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.0283
• Residual factor for significantly intense reflections: 0.0258
• Weighted residual factors for significantly intense reflections: 0.0661
• Weighted residual factors for all reflections included in the refinement: 0.0676
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No