Information card for entry 7703867

Structure parameters

• Formula: C43 H38 Cl2 Mo2 N6 O6 P2
• Calculated formula: C43 H38 Cl2 Mo2 N6 O6 P2
• SMILES: [Mo]1([n]2c([P]([Mo]3([P](c4[n]3c(ccc4)C)(c3nc(ccc3)C)c3nc(ccc3)C)(C#[O])(C#[O])C#[O])(c3[n]1c(ccc3)C)c1nc(ccc1)C)cccc2C)(C#[O])(C#[O])C#[O].ClCCl
• Title of publication: An experimental and theoretical study of the coordination and donor properties of tris-2-pyridyl-phosphine ligands.
• Authors of publication: Hanf, Schirin; Colebatch, Annie L.; Stehr, Philipp; García-Rodríguez, Raúl; Hey-Hawkins, Evamarie; Wright, Dominic S.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2020
• Journal volume: 49
• Journal issue: 16
• Pages of publication: 5312 - 5322
• a: 14.6757 ± 0.0006 Å
• b: 15.6115 ± 0.0006 Å
• c: 21.3053 ± 0.0008 Å
• α: 90°
• β: 109.233 ± 0.002°
• γ: 90°
• Cell volume: 4608.8 ± 0.3 ų
• Cell temperature: 180 K
• Ambient diffraction temperature: 180 K
• Number of distinct elements: 7
• 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: 0.0483
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for all reflections: 0.0813
• Weighted residual factors for significantly intense reflections: 0.0757
• Weighted residual factors for all reflections included in the refinement: 0.0813
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9133
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No