Information card for entry 7155963

Structure parameters

• Formula: C31 H42 Cl2 N6 O3
• Calculated formula: C31 H42 Cl2 N6 O3
• SMILES: C1(=C(Nc2ccccc2)Nc2ccccc2)C(=O)N=C(NC1=O)NC(=O)NCCCCCCCCCCCC.ClCCl
• Title of publication: A Modular Approach Towards Functionalized Highly Stable Self-complementary Quadruple Hydrogen Bonded Systems
• Authors of publication: Rayavarapu, Suresh; Kheria, Sanjeev; Shinde, Dinesh R.; Gonnade, Rajesh G.; Sanjayan, G. J.
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2017
• a: 9.3827 ± 0.0004 Å
• b: 11.1 ± 0.0006 Å
• c: 16.5626 ± 0.0009 Å
• α: 73.523 ± 0.002°
• β: 84.484 ± 0.002°
• γ: 73.317 ± 0.002°
• Cell volume: 1584.29 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0866
• Residual factor for significantly intense reflections: 0.0674
• Weighted residual factors for significantly intense reflections: 0.167
• Weighted residual factors for all reflections included in the refinement: 0.181
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No