Information card for entry 7115297

Structure parameters

• Chemical name: 1'
• Formula: C35 H27 Cl2 N7 O2
• Calculated formula: C35 H33 Cl2 N7 O2
• SMILES: c12c(cccc2)N[C@@](n2c1[nH+]c1ccccc21)(C)c1nc([C@]2(n3c(c4ccccc4N2)[nH+]c2ccccc32)C)ccc1.c12c(cccc2)N[C@](n2c1[nH+]c1ccccc21)(C)c1nc([C@@]2(n3c(c4ccccc4N2)[nH+]c2ccccc32)C)ccc1.O.[Cl-].O.[Cl-].O.[Cl-].O.[Cl-]
• Title of publication: Structural and mechanistic insights into an Fe3±triggered quinazoline based molecular rotor
• Authors of publication: Rampal Pandey; Gabor Mehes; Amit Kumar; Rakesh Kumar Gupta; Chihaya Adachic; Daya Shankar Pandey
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 8032
• a: 15.7933 ± 0.0007 Å
• b: 11.5458 ± 0.0004 Å
• c: 17.1322 ± 0.0007 Å
• α: 90°
• β: 99.286 ± 0.004°
• γ: 90°
• Cell volume: 3083.1 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0514
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.124
• Weighted residual factors for all reflections included in the refinement: 0.1303
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No