Information card for entry 1573309

Structure parameters

• Formula: C14 H15 N3
• Calculated formula: C14 H15 N3
• SMILES: N(c1cc(C=C(C#N)C#N)ccc1)(CC)CC
• Title of publication: Charge-transfer mediated J-aggregation in red emitting ultra-small-single-benzenic <i>meta</i>-fluorophore crystals.
• Authors of publication: Mandal, Mrinal; Mardanya, Sukumar; Saha, Arijit; Singh, Manjeev; Ghosh, Swarnali; Chatterjee, Tanmay; Patra, Ramen; Bhunia, Surojit; Mandal, Saptarshi; Mukherjee, Soumen; Debnath, Rahul; Reddy, C. Malla; Das, Mousumi; Mandal, Prasun K.
• Journal of publication: Chemical science
• Year of publication: 2025
• Journal volume: 16
• Journal issue: 2
• Pages of publication: 901 - 909
• a: 8.7161 ± 0.0006 Å
• b: 9.2511 ± 0.0007 Å
• c: 9.8844 ± 0.0007 Å
• α: 63.309 ± 0.008°
• β: 64.432 ± 0.007°
• γ: 72.772 ± 0.007°
• Cell volume: 637.16 ± 0.1 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: 0.0942
• Residual factor for significantly intense reflections: 0.0782
• Weighted residual factors for significantly intense reflections: 0.227
• Weighted residual factors for all reflections included in the refinement: 0.2367
• Goodness-of-fit parameter for all reflections included in the refinement: 1.125
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No