Information card for entry 7026237

Structure parameters

• Formula: C27 H21 N
• Calculated formula: C27 H21 N
• SMILES: N(C1C(=C(c2c1cccc2)c1ccccc1)c1ccccc1)c1ccccc1
• Title of publication: Alkyne insertion into cyclometallated pyrazole and imine complexes of iridium, rhodium and ruthenium; relevance to catalytic formation of carbo- and heterocycles.
• Authors of publication: Boutadla, Youcef; Davies, David L.; Al-Duaij, Omar; Fawcett, John; Jones, Rachel C.; Singh, Kuldip
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 43
• Pages of publication: 10447 - 10457
• a: 10.669 ± 0.005 Å
• b: 8.067 ± 0.004 Å
• c: 22.852 ± 0.011 Å
• α: 90°
• β: 102.836 ± 0.009°
• γ: 90°
• Cell volume: 1917.6 ± 1.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1574
• Residual factor for significantly intense reflections: 0.0666
• Weighted residual factors for significantly intense reflections: 0.1397
• Weighted residual factors for all reflections included in the refinement: 0.1729
• Goodness-of-fit parameter for all reflections included in the refinement: 0.875
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No