Information card for entry 1508460

Structure parameters

• Formula: C40 H42 N6 O8
• Calculated formula: C40 H42 N6 O8
• SMILES: O(C1C(=C(C#N)C#N)C=C(OCCOC(=O)C2=CC([N](=O)C2(C)C)(C)C)C(=C(C#N)C#N)C=1)CCOC(=O)C1=CC([N](=O)C1(C)C)(C)C.c1ccccc1
• 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 ± 0.004 Å
• b: 6.72 ± 0.0019 Å
• c: 24.4 ± 0.007 Å
• α: 90°
• β: 92.21 ± 0.006°
• γ: 90°
• Cell volume: 1966.2 ± 1 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.0635
• Weighted residual factors for all reflections included in the refinement: 0.1763
• Goodness-of-fit parameter for all reflections included in the refinement: 0.876
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No