Information card for entry 4108550

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(c(c(Oc2ccc(cc2)C#N)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: 30.66 ± 0.014 Å
• b: 8.656 ± 0.004 Å
• c: 17.054 ± 0.008 Å
• α: 90°
• β: 117.276 ± 0.007°
• γ: 90°
• Cell volume: 4023 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1639
• Residual factor for significantly intense reflections: 0.1201
• Weighted residual factors for significantly intense reflections: 0.3268
• Weighted residual factors for all reflections included in the refinement: 0.3474
• Goodness-of-fit parameter for all reflections included in the refinement: 1.124
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No