Information card for entry 4025992

Structure parameters

• Common name: 3-Phenyl-4-phenylethynyl-1,2-cyclobutenedione
• Formula: C18 H10 O2
• Calculated formula: C18 H10 O2
• SMILES: C1(=C(c2ccccc2)C(=O)C1=O)C#Cc1ccccc1
• Title of publication: Reactive Iron Carbonyl Reagents via Reaction of Metal Alkoxides with Fe(CO)5 or Fe2(CO)9: Synthesis of Cyclobutenediones via Double Carbonylation of Alkynes
• Authors of publication: Mallesh Beesu; Mariappan Periasamy
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 543 - 549
• a: 11.7943 ± 0.0008 Å
• b: 15.034 ± 0.0011 Å
• c: 7.5926 ± 0.0005 Å
• α: 90°
• β: 97.664 ± 0.001°
• γ: 90°
• Cell volume: 1334.26 ± 0.16 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 3
• 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: 0.079
• Residual factor for significantly intense reflections: 0.0507
• Weighted residual factors for significantly intense reflections: 0.1327
• Weighted residual factors for all reflections included in the refinement: 0.1519
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No