Information card for entry 4130742

Structure parameters

• Formula: C19 H36 Cl N9 O9
• Calculated formula: C19 H36 Cl N9 O9
• SMILES: N(/N=C/c1ccncc1)C(=[NH+]/N=C/c1ccncc1)N/N=C/c1ccncc1.O.O.[Cl-].O.O.O.O.O.O.O
• Title of publication: Counteranion Driven Homochiral Assembly of a Cationic C3-Symmetric Gelator through Ion-Pair Assisted Hydrogen Bond.
• Authors of publication: Maity, Arunava; Gangopadhyay, Monalisa; Basu, Arghya; Aute, Sunil; Babu, Sukumaran Santhosh; Das, Amitava
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 35
• Pages of publication: 11113 - 11116
• a: 10.7037 ± 0.0004 Å
• b: 28.6071 ± 0.001 Å
• c: 9.3466 ± 0.0003 Å
• α: 90°
• β: 104.826 ± 0.001°
• γ: 90°
• Cell volume: 2766.66 ± 0.17 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• 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: 0.0768
• Residual factor for significantly intense reflections: 0.0722
• Weighted residual factors for significantly intense reflections: 0.2113
• Weighted residual factors for all reflections included in the refinement: 0.217
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No