Information card for entry 2205414

Structure parameters

• Chemical name: 9-Methylene-10,10-bis(phenylethynyl)fluorene–tetracyano-para-quinodimethane (2/3)
• Formula: C96 H48 N12
• Calculated formula: C96 H48 N12
• SMILES: c1ccc(cc1)C#CC(=C1c2ccccc2c2c1cccc2)C#Cc1ccccc1.c1ccc(cc1)C#CC(=C1c2ccccc2c2c1cccc2)C#Cc1ccccc1.N#CC(=c1ccc(=C(C#N)C#N)cc1)C#N.N#CC(=c1ccc(=C(C#N)C#N)cc1)C#N.N#CC(=c1ccc(=C(C#N)C#N)cc1)C#N
• Title of publication: 9-Methylene-10,10-bis(phenylethynyl)fluorene–tetracyano-<i>para</i>-quinodimethane (2/3)
• Authors of publication: Jones, Peter G.; Bubenitschek, Peter; Hopf, Henning; Berger, Harald
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 4
• Pages of publication: o957 - o959
• a: 9.589 ± 0.005 Å
• b: 9.617 ± 0.005 Å
• c: 21.952 ± 0.012 Å
• α: 80.81 ± 0.03°
• β: 80.64 ± 0.04°
• γ: 62.5 ± 0.04°
• Cell volume: 1763.4 ± 1.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1621
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.1042
• Weighted residual factors for all reflections included in the refinement: 0.1567
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes