Information card for entry 4514936

Structure parameters

• Formula: C53 H64 N5 O4 P
• Calculated formula: C53 H64 N5 O4 P
• SMILES: P(=O)(O)([O-])Oc1c(cc(cc1C(c1ccccc1)c1ccccc1)C(C)(C)C)C(c1ccccc1)c1ccccc1.n1(c[n+](c(c1C)C)C(C)C)C(C)C.N#CC.N#CC.N#CC
• Title of publication: Structural Diversity in Supramolecular Organization of Anionic Phosphate Monoesters: Role of Cations.
• Authors of publication: Santra, Biswajit; Mandal, Debdeep; Gupta, Vivek; Kalita, Pankaj; Kumar, Vierandra; Narayanan, Ramakirushnan Suriya; Dey, Atanu; Chrysochos, Nicolas; Mohammad, Akbar; Singh, Ajeet; Zimmer, Michael; Dalapati, Rana; Biswas, Shyam; Schulzke, Carola; Chandrasekhar, Vadapalli; Scheschkewitz, David; Jana, Anukul
• Journal of publication: ACS omega
• Year of publication: 2019
• Journal volume: 4
• Journal issue: 1
• Pages of publication: 2118 - 2133
• a: 13.676 ± 0.003 Å
• b: 14.171 ± 0.003 Å
• c: 15.193 ± 0.003 Å
• α: 75.37 ± 0.03°
• β: 89.48 ± 0.03°
• γ: 62.42 ± 0.03°
• Cell volume: 2505.2 ± 1.3 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 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: 0.0761
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.1275
• Weighted residual factors for all reflections included in the refinement: 0.1406
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No