Information card for entry 1553712

Structure parameters

• Formula: C63 H58 F6 N6 O Sb
• Calculated formula: C63 H51 F6 N6 O Sb
• SMILES: c12cc3ccccc3cc2N(c2cc3ccccc3cc2N1CCCCCC)c1cc(c(cc1N1c2c(N(c3c1cc1ccccc1c3)CCCCCC)cc1ccccc1c2)C#N)C#N.[F-][Sb](F)(F)(F)(F)F.CC(=O)C
• Title of publication: Synthesis and properties of a twin donor molecule composed of cofacially stacked dihydrodiazapentacenes
• Authors of publication: Sakamaki, Daisuke; Saeki, Hidenori; Seki, Shu
• Journal of publication: Materials Chemistry Frontiers
• Year of publication: 2018
• Journal volume: 2
• Journal issue: 3
• Pages of publication: 530
• a: 15.927 ± 0.003 Å
• b: 13.626 ± 0.002 Å
• c: 25.437 ± 0.004 Å
• α: 90°
• β: 106.335 ± 0.002°
• γ: 90°
• Cell volume: 5297.5 ± 1.5 ų
• Cell temperature: 143 K
• Ambient diffraction temperature: 143 K
• Number of distinct elements: 6
• 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: 0.0761
• Residual factor for significantly intense reflections: 0.0603
• Weighted residual factors for significantly intense reflections: 0.1458
• Weighted residual factors for all reflections included in the refinement: 0.1568
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No