Information card for entry 1508459

Structure parameters

• Formula: C36 H44 Cl4 N6 O8
• Calculated formula: C36 H44 Cl4 N6 O8
• SMILES: ClCCl.ClCCl.O(CCOC1=CC(=C(C#N)C#N)C(OCCOC(=O)[C@@H]2C([N](=O)C(C2)(C)C)(C)C)=CC1=C(C#N)C#N)C(=O)[C@H]1C([N](=O)C(C1)(C)C)(C)C
• Title of publication: Single-Component Charge-Transfer Crystals Based on Spin-Carrying TCNQ (7,7,8,8-Tetracyanoquinodimethane) Derivatives
• Authors of publication: Suzuki, Hideto; Akutsu, Hiroki; Yamada, Jun-ichi; Nakatsuji, Shinichi
• Journal of publication: Crystals
• Year of publication: 2012
• Journal volume: 2
• Journal issue: 2
• Pages of publication: 662 - 668
• a: 12.89 ± 0.004 Å
• b: 9.7 ± 0.003 Å
• c: 16.89 ± 0.005 Å
• α: 90°
• β: 102.92 ± 0.005°
• γ: 90°
• Cell volume: 2058.3 ± 1.1 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0607
• Weighted residual factors for all reflections included in the refinement: 0.1906
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No