Information card for entry 7020117

Structure parameters

• Formula: C21 H28 Cl4 Ir N3
• Calculated formula: C21 H28 Cl4 Ir N3
• SMILES: [Ir]1234(Cl)(Cl)([c]5([c]1([c]2([c]3([c]45C)C)C)C)C)c1c(c2ccccc2)[n+](nn1C)C.C(Cl)Cl
• Title of publication: Photolytic water oxidation catalyzed by a molecular carbene iridium complex.
• Authors of publication: Petronilho, Ana; Rahman, Mahfujur; Woods, James A.; Al-Sayyed, Haris; Müller-Bunz, Helge; Don Macelroy, J. M.; Bernhard, Stefan; Albrecht, Martin
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 42
• Pages of publication: 13074 - 13080
• a: 8.96981 ± 0.00005 Å
• b: 9.18519 ± 0.00005 Å
• c: 14.95269 ± 0.00007 Å
• α: 86.2178 ± 0.0004°
• β: 76.6774 ± 0.0004°
• γ: 77.1641 ± 0.0004°
• Cell volume: 1168.69 ± 0.011 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0153
• Residual factor for significantly intense reflections: 0.0142
• Weighted residual factors for significantly intense reflections: 0.0323
• Weighted residual factors for all reflections included in the refinement: 0.0328
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No