Information card for entry 4075630

Structure parameters

• Formula: C63 H63 B9 Cl2 Ir N2 O5 P2 Re
• Calculated formula: C63.65 H55 B9 Cl2 Ir N2 O5 P2 Re
• SMILES: [Ir]123456(C#[O])(C#[O])[C]78([BH]9%102[BH]2%115[B]5%121([H][Re]6%12([NH2]c1ccc(cc1)C)(C#[O])(C#[O])C#[O])[BH]164[BH]437[BH]389[BH]764[BH]251[BH]%10%1137)c1ccccc1.P(=N[P+](c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.C(Cl)Cl.Cc1ccccc1
• Title of publication: Construction of Metal Butterflies on a Metallacarborane Scaffold. 1. Synthesis and Structures of Bimetallic Precursors§
• Authors of publication: McGrath, Thomas D.; Du, Shaowu; Hodson, Bruce E.; Lu, Xiu Lian; Stone, F. Gordon A.
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 19
• Pages of publication: 4444
• a: 11.2164 ± 0.0003 Å
• b: 15.8298 ± 0.0005 Å
• c: 18.7704 ± 0.0006 Å
• α: 80.508 ± 0.002°
• β: 75.686 ± 0.002°
• γ: 79.363 ± 0.002°
• Cell volume: 3148.8 ± 0.17 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 9
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0831
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.0745
• Weighted residual factors for all reflections included in the refinement: 0.0873
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No