Information card for entry 7228600

Structure parameters

• Formula: C38 H32 N4
• Calculated formula: C38 H32 N4
• SMILES: c1(cc(c(=C(c2c(cc(/C=C/c3ccc(cc3)C#N)[nH]2)C)c2c(cc(cc2C)C)C)n1)C)/C=C/c1ccc(cc1)C#N
• Title of publication: Solvent and anion effects on the organization of a luminescent [2+2] BODIPY/Ag(I) metallamacrocycle in the crystalline state
• Authors of publication: Zhang, Fan; Baudron, Stéphane; Hosseini, Mir Wais
• Journal of publication: CrystEngComm
• Year of publication: 2017
• a: 9.9301 ± 0.0008 Å
• b: 23.0445 ± 0.0019 Å
• c: 13.4889 ± 0.0011 Å
• α: 90°
• β: 99.355 ± 0.005°
• γ: 90°
• Cell volume: 3045.7 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1698
• Residual factor for significantly intense reflections: 0.0657
• Weighted residual factors for significantly intense reflections: 0.1454
• Weighted residual factors for all reflections included in the refinement: 0.1871
• 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