Information card for entry 7115754

Structure parameters

• Formula: C30 H28 N2
• Calculated formula: C30 H28 N2
• SMILES: c1c(c(ccn1)C#Cc1c(cncc1)c1c(C)cc(C)cc1C)c1c(C)cc(C)cc1C
• Title of publication: Synthesis and structural characterization of a C4 cumulene including 4-pyridylidene units, and its reactivity towards ammonia-borane
• Authors of publication: Di Wu; Yongxin Li; Rakesh Ganguly; Rei Kinjo
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 12378
• a: 10.9355 ± 0.0013 Å
• b: 18.231 ± 0.002 Å
• c: 12.2805 ± 0.0015 Å
• α: 90°
• β: 109.896 ± 0.004°
• γ: 90°
• Cell volume: 2302.2 ± 0.5 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 3
• 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: 0.0671
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.1141
• Weighted residual factors for all reflections included in the refinement: 0.1322
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No