Information card for entry 4122010

Structure parameters

• Formula: C74 H116 N4 O4
• Calculated formula: C74 H116 N4 O4
• SMILES: c12cc(c(cc1)OCCCCCCCCCCCC)Cc1cc(ccc1OCCCCCCCCCCCC)N=Nc1cc(Cc3cc(ccc3OCCCCCCCCCCCC)N=N2)c(cc1)OCCCCCCCCCCCC
• Title of publication: Crystal Melting by Light: X-ray Crystal Structure Analysis of an Azo Crystal Showing Photoinduced Crystal-Melt Transition.
• Authors of publication: Hoshino, Manabu; Uchida, Emi; Norikane, Yasuo; Azumi, Reiko; Nozawa, Shunsuke; Tomita, Ayana; Sato, Tokushi; Adachi, Shin-Ichi; Koshihara, Shin-Ya
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 25
• Pages of publication: 9158 - 9164
• a: 12.1829 ± 0.0001 Å
• b: 16.7868 ± 0.0002 Å
• c: 18.386 ± 0.0002 Å
• α: 109.558 ± 0.0006°
• β: 104.235 ± 0.0006°
• γ: 90.7803 ± 0.0004°
• Cell volume: 3415.41 ± 0.06 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0559
• Residual factor for significantly intense reflections: 0.0506
• Weighted residual factors for significantly intense reflections: 0.1385
• Weighted residual factors for all reflections included in the refinement: 0.1431
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.68889 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No