Information card for entry 2201283

Structure parameters

• Chemical name: 4,4'-[2,2-methylenebis(4-chlorophenoxy)]diphthalonitrile
• Formula: C29 H14 Cl2 N4 O2
• Calculated formula: C29 H14 Cl2 N4 O2
• SMILES: Clc1cc(c(Oc2cc(c(cc2)C#N)C#N)cc1)Cc1c(Oc2ccc(c(c2)C#N)C#N)ccc(Cl)c1
• Title of publication: 4,4'-[2,2-Methylenebis(4-chlorophenoxy)]diphthalonitrile
• Authors of publication: Çoruh, Ufuk; Işık, Şamil; Akdemir, Nesuhi; Ag̃ar, Erbil; Vázquez-López, Ezequiel M.; Erdönmez, Ahmet
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 8
• Pages of publication: o953 - o955
• a: 8.3572 ± 0.0009 Å
• b: 12.1209 ± 0.0013 Å
• c: 12.5925 ± 0.0013 Å
• α: 76.912 ± 0.002°
• β: 84.302 ± 0.002°
• γ: 85.681 ± 0.002°
• Cell volume: 1234.5 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.112
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.0888
• Weighted residual factors for all reflections included in the refinement: 0.1036
• Goodness-of-fit parameter for all reflections included in the refinement: 0.83
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes