Information card for entry 4106482

Structure parameters

• Formula: C72 H76 Cl8 Ir4 N8 O8
• Calculated formula: C72 H76 Cl8 Ir4 N8 O8
• SMILES: C12=[Ir]3456(=C7Nc8c(cc9c(c8)OC(=[Ir]8%10%11%12(=C%13Nc%14cc%15c(NC(=[Ir]%16%17%18%19(=C%20Nc%21c(cc%22c(c%21)OC(=[Ir]%21%23%24%25(=C%26Nc%27cc(c(N1)cc%27O%26)O2)([c]1([c]%21([c]%23([c]%24([c]%251C)C)C)C)C)Cl)N%22)O%20)([c]1([c]%16([c]%17([c]%18([c]%191C)C)C)C)C)Cl)O%15)cc%14O%13)([c]1([c]8([c]%10([c]%11([c]%121C)C)C)C)C)Cl)N9)O7)([c]1([c]3([c]4([c]5([c]61C)C)C)C)C)Cl.[Cl-].[Cl-].[Cl-].[Cl-]
• Title of publication: Stepwise Formation of a Molecular Square with Bridging NH,O-Substituted Dicarbene Building Blocks
• Authors of publication: Fabian M. Conrady; Roland Fröhlich; Christian Schulte to Brinke; Tania Pape; F. Ekkehardt Hahn
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 11496 - 11499
• a: 16.976 ± 0.0004 Å
• b: 16.976 ± 0.0004 Å
• c: 43.55 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 12550.4 ± 0.7 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 6
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.1067
• Residual factor for significantly intense reflections: 0.0762
• Weighted residual factors for significantly intense reflections: 0.1743
• Weighted residual factors for all reflections included in the refinement: 0.1913
• Goodness-of-fit parameter for all reflections included in the refinement: 1.15
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No