Information card for entry 7007315

Structure parameters

• Formula: C40 H42 B N4 Rh
• Calculated formula: C40 H42 B N4 Rh
• SMILES: [Rh]1234([n]5n(CN6C=4N(C=C6)C)ccc5)[CH]4=[CH]1CC[CH]2=[CH]3CC4.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Rhodium(I) and iridium(I) complexes of pyrazolyl-N-heterocyclic carbene ligands.
• Authors of publication: Messerle, Barbara A.; Page, Michael J.; Turner, Peter
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2006
• Journal issue: 32
• Pages of publication: 3927 - 3933
• a: 9.396 ± 0.005 Å
• b: 19.599 ± 0.011 Å
• c: 18.476 ± 0.011 Å
• α: 90°
• β: 93.911 ± 0.01°
• γ: 90°
• Cell volume: 3394 ± 3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.0522
• Residual factor for significantly intense reflections: 0.0324
• Weighted residual factors for significantly intense reflections: 0.0696
• Weighted residual factors for all reflections included in the refinement: 0.0749
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No