Information card for entry 4108551

Structure parameters

• Common name: Hexa-(4-Cyanophenyloxy)benzene
• Chemical name: Hexa-(4-Cyanophenyloxy)benzene
• Formula: C48 H24 N6 O6
• Calculated formula: C48 H24 N6 O6
• SMILES: c1(Oc2ccc(cc2)C#N)c(c(c(c(c1Oc1ccc(cc1)C#N)Oc1ccc(cc1)C#N)Oc1ccc(cc1)C#N)Oc1ccc(cc1)C#N)Oc1ccc(cc1)C#N
• Title of publication: Polymorphism of a Hexa-host: Isolation of Four Different Single-Crystal Phases by Melt Crystallization
• Authors of publication: Dinabandhu Das; Leonard J. Barbour
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 14032 - 14033
• a: 20.65 ± 0.003 Å
• b: 11.8192 ± 0.0019 Å
• c: 15.995 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3903.8 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.1038
• Residual factor for significantly intense reflections: 0.0581
• Weighted residual factors for significantly intense reflections: 0.1199
• Weighted residual factors for all reflections included in the refinement: 0.1401
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No