Information card for entry 7010387

Structure parameters

• Formula: C39 H33 Co2 N O4 P2
• Calculated formula: C39 H33 Co2 N O4 P2
• SMILES: [Co]123([Co]4([P](C[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)([CH]2=[C]34c1ccc(N(C)C)cc1)(C#[O])C#[O])(C#[O])C#[O]
• 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: 14.301 ± 0.001 Å
• b: 15.716 ± 0.001 Å
• c: 15.727 ± 0.001 Å
• α: 90°
• β: 98.792 ± 0.002°
• γ: 90°
• Cell volume: 3493.2 ± 0.4 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0396
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.0761
• Weighted residual factors for all reflections included in the refinement: 0.082
• Goodness-of-fit parameter for all reflections included in the refinement: 1.116
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No