Information card for entry 7713461

Structure parameters

• Formula: C47 H53 Cl4 F6 Ir N5 O2 P
• Calculated formula: C47 H53 Cl4 F6 Ir N5 O2 P
• SMILES: [Ir]12345(Cl)([N](=Cc6[n]1cccc6)CCCN(C(=O)c1ccc(cc1)C)[C@H](c1n(Cc6ccccc6)c(=O)c6c(cc(Cl)cc6)n1)C(C)C)[c]1([c]2([c]4([c]3([c]51C)C)C)C)C.[P](F)(F)(F)(F)(F)[F-].ClCCl
• Title of publication: Organometallic Ru, Os, Rh and Ir Half-Sandwich Conjugates of Ispinesib - Impact of the Organometallic Group on the Antimitotic Activity
• Authors of publication: Łomzik, Michał; Blauz, Andrzej; Glodek, Marta; Makal, Anna; Tchoń, Daniel Mateusz; Ayine-Tora, Daniel Moscoh; Hartinger, Christian; Rychlik, Blazej; Plazuk, Damian
• Journal of publication: Dalton Transactions
• Year of publication: 2023
• a: 8.6827 ± 0.0002 Å
• b: 11.649 ± 0.0003 Å
• c: 25.0534 ± 0.0007 Å
• α: 90°
• β: 89.971 ± 0.002°
• γ: 90°
• Cell volume: 2534.02 ± 0.11 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 8
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0489
• Residual factor for significantly intense reflections: 0.0481
• Weighted residual factors for significantly intense reflections: 0.1125
• Weighted residual factors for all reflections included in the refinement: 0.1129
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No