Information card for entry 7021125

Structure parameters

• Formula: C12 H25 Cl2 I N2
• Calculated formula: C12 H25 Cl2 I N2
• SMILES: C1=[N+](CCCCN1C(C)C)C(C)C.[I-].C(Cl)Cl
• Title of publication: N-alkyl functionalised expanded ring N-heterocyclic carbene complexes of rhodium(i) and iridium(i): structural investigations and preliminary catalytic evaluation.
• Authors of publication: Dunsford, Jay J.; Tromp, Dorette S.; Cavell, Kingsley J.; Elsevier, Cornelis J.; Kariuki, Benson M.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 20
• Pages of publication: 7318 - 7329
• a: 25.0834 ± 0.0006 Å
• b: 10.1732 ± 0.0003 Å
• c: 13.7406 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3506.3 ± 0.15 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.1184
• Residual factor for significantly intense reflections: 0.0731
• Weighted residual factors for significantly intense reflections: 0.1873
• Weighted residual factors for all reflections included in the refinement: 0.2361
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No