Information card for entry 1558031

Structure parameters

• Formula: C13 H14 N4 O
• Calculated formula: C13 H14 N4 O
• SMILES: C1(C(C)(C1(C#N)C#N)C)(C#N)C#N.C1CCCO1
• Title of publication: Observations of tetrel bonding between sp3-carbon and THF
• Authors of publication: Heywood, Victoria L.; Alford, Thomas P. J.; Roeleveld, Julius J.; Lekanne Deprez, Siebe J.; Verhoofstad, Abraham; van der Vlugt, Jarl Ivar; Domingos, Sérgio R.; Schnell, Melanie; Davis, Anthony P.; Mooibroek, Tiddo J.
• Journal of publication: Chemical Science
• Year of publication: 2020
• Journal volume: 11
• Journal issue: 20
• Pages of publication: 5289 - 5293
• a: 7.749 ± 0.0003 Å
• b: 7.749 ± 0.0003 Å
• c: 22.032 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1322.96 ± 0.1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 92
• Hermann-Mauguin space group symbol: P 41 21 2
• Hall space group symbol: P 4abw 2nw
• Residual factor for all reflections: 0.0468
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.1126
• Weighted residual factors for all reflections included in the refinement: 0.1171
• Goodness-of-fit parameter for all reflections included in the refinement: 0.975
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No