Information card for entry 4033805

Structure parameters

• Common name: BAB1
• Formula: C57 H60 O5
• Calculated formula: C57 H60 O5
• SMILES: c12ccccc1cc1c(cccc1)c2C#Cc1cc(c(cc1OCCCCCCCCCCCC)C#Cc1c2ccccc2cc2c1cccc2)OCCOCCOCCOC
• Title of publication: Photoswitchable J-Aggregated Processable Organogel by Integrating a Photochromic Acceptor.
• Authors of publication: Samanta, Debabrata; Singh, Ashish; Verma, Parul; Bhattacharyya, Sohini; Roy, Syamantak; Maji, Tapas Kumar
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 17
• Pages of publication: 10946 - 10952
• a: 13.0572 ± 0.0003 Å
• b: 13.388 ± 0.0004 Å
• c: 15.1573 ± 0.0004 Å
• α: 100.923 ± 0.001°
• β: 100.563 ± 0.001°
• γ: 114.123 ± 0.001°
• Cell volume: 2271.69 ± 0.11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2968
• Residual factor for significantly intense reflections: 0.135
• Weighted residual factors for significantly intense reflections: 0.3025
• Weighted residual factors for all reflections included in the refinement: 0.4002
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No