Information card for entry 4300724

Structure parameters

• Formula: C53 H76 B Cl Ir N6 O3.5 P S3
• Calculated formula: C39 H48 B Cl Ir N6 P S3
• SMILES: [Ir]123(Cl)([S]=C4N([B]3(N3C(=[S]1)N(C=C3)C(C)(C)C)N1C(=[S]2)N(C=C1)C(C)(C)C)C=CN4C(C)(C)C)[P](c1ccccc1)(c1ccccc1)c1ccccc1
• Journal of publication: Inorganic Chemistry
• Year of publication: 2006
• a: 14.527 ± 0.004 Å
• b: 17.832 ± 0.005 Å
• c: 24.242 ± 0.007 Å
• α: 89.748 ± 0.006°
• β: 78.524 ± 0.004°
• γ: 85.921 ± 0.005°
• Cell volume: 6138 ± 3 ų
• Cell temperature: 243 ± 2 K
• Ambient diffraction temperature: 243 ± 2 K
• Number of distinct elements: 9
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No