Information card for entry 4119996

Structure parameters

• Formula: C34 H32 N2
• Calculated formula: C34 H32 N2
• SMILES: c1cc(ccn1)C#CC12CCC(C#CC#CC34CCC(C#Cc5ccncc5)(CC3)CC4)(CC1)CC2
• Title of publication: Crystalline Arrays of Pairs of Molecular Rotors: Correlated Motion, Rotational Barriers, and Space-Inversion Symmetry Breaking Due to Conformational Mutations
• Authors of publication: Cyprien Lemouchi; Konstantinos Iliopoulos; Leokadiya Zorina; Sergey Simonov; Pawel Wzietek; Thomas Cauchy; Antonio Rodríguez-Fortea; Enric Canadell; Jiří Kaleta; Josef Michl; Denis Gindre; Michael Chrysos; Patrick Batail
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 9366 - 9376
• a: 31.3333 ± 0.0016 Å
• b: 8.3151 ± 0.0005 Å
• c: 10.2204 ± 0.0009 Å
• α: 90°
• β: 96.3 ± 0.005°
• γ: 90°
• Cell volume: 2646.7 ± 0.3 ų
• Cell temperature: 200 ± 1 K
• Ambient diffraction temperature: 200 ± 1 K
• Number of distinct elements: 3
• 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: 0.127
• Residual factor for significantly intense reflections: 0.0697
• Weighted residual factors for significantly intense reflections: 0.1657
• Weighted residual factors for all reflections included in the refinement: 0.2001
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No