Information card for entry 7129989

Structure parameters

• Formula: C57 H74 Au2 Cl9 D Ir2 N4 O4 P4
• Calculated formula: C57 H74 Au2 Cl9 D Ir2 N4 O4 P4
• SMILES: [Ir]12345([P]6(Cl)CN(C[P]1([Au]([Au](Cl)[P]17[Ir]89%10%11([P](Cl)(CN(c%12ccc(OC)cc%12)C1)CN(c1ccc(OC)cc1)C7)(Cl)[c]1([c]9([c]%11([c]%10([c]81C)C)C)C)C)Cl)CN(C6)c1ccc(cc1)OC)c1ccc(OC)cc1)(Cl)[c]1([c]4(C)[c]2([c]3(C)[c]51C)C)C.ClC(Cl)(Cl)[2H]
• Title of publication: Reversible P–P bond cleavage at an iridium(iii) metal centre
• Authors of publication: Coles, Simon J.; Horton, Peter N.; Kimber, Patrick; Klooster, Wim T.; Liu, Pingchuan; Plasser, Felix; Smith, Martin B.; Tizzard, Graham J.
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 13.061 ± 0.0001 Å
• b: 20.2888 ± 0.0001 Å
• c: 25.7121 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6813.5 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 9
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0167
• Residual factor for significantly intense reflections: 0.0164
• Weighted residual factors for significantly intense reflections: 0.0427
• Weighted residual factors for all reflections included in the refinement: 0.0428
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No