Information card for entry 7110619

Structure parameters

• Formula: C28 H48 Cl2 Ir2 N12
• Calculated formula: C28 H48 Cl2 Ir2 N12
• SMILES: C1N2C3=[N]([Ir]456(Cl)[Ir]2(Cl)([N]2CCCN7CCCN4C=27)([N]2CCCN4CCCN5C=24)N2CCCN4CCC[N]6=C24)CCCN3CC1
• Title of publication: First paddlewheel complex with a doubly-bonded Ir26+ core
• Authors of publication: Albert Cotton, F.; Murillo, Carlos A.; Timmons, Daren J.; Murillo, Carlos A.
• Journal of publication: Chemical Communications
• Year of publication: 1999
• Journal issue: 15
• Pages of publication: 1427
• a: 9.966 ± 0.003 Å
• b: 9.966 ± 0.003 Å
• c: 15.907 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1579.9 ± 0.9 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 5
• Space group number: 85
• Hermann-Mauguin space group symbol: P 4/n :2
• Hall space group symbol: -P 4a
• Residual factor for all reflections: 0.0497
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for all reflections: 0.0931
• Weighted residual factors for significantly intense reflections: 0.0803
• Goodness-of-fit parameter for all reflections: 1.15
• Goodness-of-fit parameter for significantly intense reflections: 1.156
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No