Information card for entry 7229918

Structure parameters

• Common name: ABN.2DMABN
• Formula: C25 H26 N6
• Calculated formula: C25 H26 N6
• SMILES: N(c1ccc(cc1)C#N)(C)C.Nc1ccc(cc1)C#N.N(c1ccc(cc1)C#N)(C)C
• Title of publication: Large volumetric thermal expansion of a novel organic cocrystal over a wide temperature range
• Authors of publication: Alimi, Lukman O.; Lama, Prem; Smith, Vincent J.; Barbour, Leonard J.
• Journal of publication: CrystEngComm
• Year of publication: 2018
• Journal volume: 20
• Journal issue: 5
• Pages of publication: 631
• a: 9.7836 ± 0.0002 Å
• b: 25.4438 ± 0.0008 Å
• c: 19.1399 ± 0.0006 Å
• α: 90°
• β: 104.278 ± 0.001°
• γ: 90°
• Cell volume: 4617.4 ± 0.2 ų
• Cell temperature: 220 ± 2 K
• Ambient diffraction temperature: 220 ± 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: 0.1359
• Residual factor for significantly intense reflections: 0.0639
• Weighted residual factors for significantly intense reflections: 0.1606
• Weighted residual factors for all reflections included in the refinement: 0.2171
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No