Information card for entry 7119596

Structure parameters

• Formula: C52 H72 B2 Br In N4
• Calculated formula: C52 H72 B2 Br In N4
• SMILES: [In](Br)(B1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)B1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C
• Title of publication: Boryl substituted group 13 metallylenes: complexes with an iron carbonyl fragment.
• Authors of publication: Dange, Deepak; Sindlinger, Christian P.; Aldridge, Simon; Jones, Cameron
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2016
• Journal volume: 53
• Journal issue: 1
• Pages of publication: 149 - 152
• a: 12.5003 ± 0.0004 Å
• b: 21.3651 ± 0.0008 Å
• c: 19.663 ± 0.0007 Å
• α: 90°
• β: 93.175 ± 0.003°
• γ: 90°
• Cell volume: 5243.3 ± 0.3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0604
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.0795
• Weighted residual factors for all reflections included in the refinement: 0.0887
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No