Information card for entry 7247514

Structure parameters

• Chemical name: 2-(naphthalen-1-yl)-2-(10-oxoanthracen-9(10H)-ylidene)acetonitrile
• Formula: C26 H15 N O
• Calculated formula: C26 H15 N O
• SMILES: O=C1c2c(C(=C(C#N)c3cccc4ccccc34)c3c1cccc3)cccc2
• 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: 7.687 ± 0.0015 Å
• b: 16.132 ± 0.003 Å
• c: 14.951 ± 0.003 Å
• α: 90°
• β: 100.35 ± 0.03°
• γ: 90°
• Cell volume: 1823.9 ± 0.6 ų
• Cell temperature: 220 ± 2 K
• Ambient diffraction temperature: 220 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0836
• Residual factor for significantly intense reflections: 0.0687
• Weighted residual factors for significantly intense reflections: 0.217
• Weighted residual factors for all reflections included in the refinement: 0.2286
• Goodness-of-fit parameter for all reflections included in the refinement: 1.132
• Diffraction radiation wavelength: 0.7 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No