Information card for entry 7053777

Structure parameters

• Common name: DitopDAB
• Formula: C42 H36 N2
• Calculated formula: C42 H36 N2
• SMILES: C(=N\c1c(c2ccc(cc2)C)cccc1c1ccc(cc1)C)/C=N/c1c(cccc1c1ccc(cc1)C)c1ccc(cc1)C
• Title of publication: Preparation of a super bulky silver N-heterocyclic carbene complex
• Authors of publication: Alexander, Sean G.; Cole, Marcus L.; Morris, Jonathan C.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2009
• Journal volume: 33
• Journal issue: 4
• Pages of publication: 720
• a: 14.414 ± 0.0008 Å
• b: 16.8693 ± 0.001 Å
• c: 6.3926 ± 0.0003 Å
• α: 90°
• β: 90.377 ± 0.003°
• γ: 90°
• Cell volume: 1554.35 ± 0.15 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.2219
• Residual factor for significantly intense reflections: 0.0796
• Weighted residual factors for significantly intense reflections: 0.124
• Weighted residual factors for all reflections included in the refinement: 0.166
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No