Information card for entry 4075760

Structure parameters

• Formula: C72 H21 I2 Ir O
• Calculated formula: C72 H21 I2 Ir O
• SMILES: [Ir]1234(I)(I)([c]56[c]71[c]12[c]23[c]45C3(c4c5C2(c2c8C1(c1c9C7(c7c%10C6(c6c3c3c4c4c%11c5c2c2c5c8c1c1c8c9c7c7c9c%10c6c6c3c3c4c4c%11c2c2c5c1c1c8c7c5c9c6c3c3c5c1c2c43)C)C)C)C)C)C#[O].c1ccccc1
• Title of publication: Synthesis and Derivatization of Iridium(I) and Iridium(III) Pentamethyl[60]fullerene Complexes
• Authors of publication: Matsuo, Yutaka; Iwashita, Akihiko; Nakamura, Eiichi
• Journal of publication: Organometallics
• Year of publication: 2005
• Journal volume: 24
• Journal issue: 1
• Pages of publication: 89 - 95
• a: 9.995 ± 0.0008 Å
• b: 13.506 ± 0.0013 Å
• c: 17.145 ± 0.0016 Å
• α: 73.171 ± 0.005°
• β: 87.823 ± 0.006°
• γ: 79.239 ± 0.005°
• Cell volume: 2176.1 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.1033
• Residual factor for significantly intense reflections: 0.0821
• Weighted residual factors for significantly intense reflections: 0.2226
• Weighted residual factors for all reflections included in the refinement: 0.2646
• Goodness-of-fit parameter for all reflections included in the refinement: 1.136
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No