Information card for entry 7034926

Structure parameters

• Formula: C30 H28 Br N7 O3
• Calculated formula: C30 H28 Br N7 O3
• SMILES: O=C(NCC[NH+](CCNC(=O)c1ccc(cc1)C#N)CCNC(=O)c1ccc(cc1)C#N)c1ccc(C#N)cc1.[Br-]
• Title of publication: Anion complexation with cyanobenzoyl substituted first and second generation tripodal amide receptors: crystal structure and solution studies.
• Authors of publication: Hoque, Md Najbul; Gogoi, Abhijit; Das, Gopal
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 34
• Pages of publication: 15220 - 15231
• a: 7.6711 ± 0.0005 Å
• b: 11.9923 ± 0.0009 Å
• c: 16.3251 ± 0.0011 Å
• α: 71.874 ± 0.005°
• β: 85.255 ± 0.005°
• γ: 87.127 ± 0.005°
• Cell volume: 1421.92 ± 0.18 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0821
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.0766
• Weighted residual factors for all reflections included in the refinement: 0.0875
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No