Information card for entry 7113619

Structure parameters

• Formula: C24 H26 N2
• Calculated formula: C24 H26 N2
• SMILES: N1(Cc2ccccc2CN(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: 5.6575 ± 0.0002 Å
• b: 11.4775 ± 0.0004 Å
• c: 14.807 ± 0.0006 Å
• α: 82.946 ± 0.001°
• β: 79.745 ± 0.001°
• γ: 79.436 ± 0.001°
• Cell volume: 926.03 ± 0.06 ų
• Cell temperature: 137 ± 2 K
• Ambient diffraction temperature: 137 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0536
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.1137
• Weighted residual factors for all reflections included in the refinement: 0.1212
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7103655
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No