Information card for entry 4023180

Structure parameters

• Formula: C47 H34 Cl2 N4 O
• Calculated formula: C47 H34 Cl2 N4 O
• Title of publication: Bis(heterocumulenes) Derived from the 1,4-Diphenyl-1,3-butadiyne Framework. Synthesis of Three New Classes of Axially Chiral Biheteroaryls
• Authors of publication: Mateo Alajarín; Baltasar Bonillo; Ángel Vidal; Delia Bautista
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 291 - 294
• a: 7.9537 ± 0.0005 Å
• b: 23.4956 ± 0.0014 Å
• c: 19.4769 ± 0.0011 Å
• α: 90°
• β: 95.963 ± 0.002°
• γ: 90°
• Cell volume: 3620.1 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0895
• Residual factor for significantly intense reflections: 0.0763
• Weighted residual factors for significantly intense reflections: 0.1838
• Weighted residual factors for all reflections included in the refinement: 0.1898
• Goodness-of-fit parameter for all reflections included in the refinement: 1.129
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No