Information card for entry 7247515

Structure parameters

• Chemical name: (Z)-3-(anthracen-9-yl)-2-(naphthalen-2-yl)acrylonitrile
• Formula: C54 H33 Cl N2
• Calculated formula: C54 H33.011 Cl0.989 N2
• Title of publication: Anthracene–naphthylacetonitrile fluorescent isomers and Cl/H substituent dependent molecular packing, solid-state fluorescence and mechanofluorochromism
• Authors of publication: Ravi, Sasikala; Priyadharshini, Prakash; Karthikeyan, Subramanian; Pannipara, Mehboobali; Al-Sehemi, Abdullah G.; Madhu, Vedichi; Moon, Dohyun; Anthony, Savarimuthu Philip
• Journal of publication: CrystEngComm
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 45
• Pages of publication: 6303 - 6309
• a: 16.899 ± 0.003 Å
• b: 5.502 ± 0.0011 Å
• c: 41.337 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3843.4 ± 1.3 ų
• Cell temperature: 220 ± 2 K
• Ambient diffraction temperature: 220 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0521
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.1112
• Weighted residual factors for all reflections included in the refinement: 0.1166
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.7 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No