Information card for entry 1515116

Structure parameters

• Common name: DACAcenapthenedione
• Formula: C36 H34 N2 O4
• Calculated formula: C36 H34 N2 O4
• SMILES: N1(C2(N(C(=O)C(C1=O)(C)C)c1c(cc(cc1C)C)C)C(=O)c1cccc3cccc(c13)C2=O)c1c(cc(cc1C)C)C
• Title of publication: Homonuclear bond activation using a stable N,N′-diamidocarbene
• Authors of publication: Wiggins, Kelly M.; Moerdyk, Jonathan P.; Bielawski, Christopher W.
• Journal of publication: Chemical Science
• Year of publication: 2012
• Journal volume: 3
• Journal issue: 10
• Pages of publication: 2986
• a: 11.5 ± 0.002 Å
• b: 17.626 ± 0.004 Å
• c: 14.155 ± 0.003 Å
• α: 90°
• β: 91.498 ± 0.004°
• γ: 90°
• Cell volume: 2868.2 ± 1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• 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: 0.1145
• Residual factor for significantly intense reflections: 0.0613
• Weighted residual factors for significantly intense reflections: 0.1312
• Weighted residual factors for all reflections included in the refinement: 0.1579
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No