Information card for entry 7113620

Structure parameters

• Formula: C24 H24 N2
• Calculated formula: C24 H24 N2
• SMILES: N1(CC#CC=CC#CCN(CC1)Cc1ccccc1)Cc1ccccc1
• Title of publication: Isolation of electronic from geometric contributions to Bergman cyclization of metalloenediynes
• Authors of publication: Bhattacharyya, Sibaprasad; Clark, Aurora E.; Pink, Maren; Zaleski, Jeffrey M.
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2003
• Journal issue: 10
• Pages of publication: 1156 - 1157
• a: 15.2536 ± 0.0004 Å
• b: 34.702 ± 0.001 Å
• c: 7.121 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3769.36 ± 0.18 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 3
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.0653
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.1315
• Weighted residual factors for all reflections included in the refinement: 0.1462
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7103656
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No