Information card for entry 4514933

Structure parameters

• Formula: C42 H46 N3 O5 P
• Calculated formula: C42 H46 N3 O5 P
• SMILES: c1c(cccc1)C(c1ccccc1)c1cc(cc(C(c2ccccc2)c2ccccc2)c1OP(=O)(O)[O-])C(C)(C)C.CN(C=O)C.c1[nH]cc[nH+]1
• 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: 9.4329 ± 0.0006 Å
• b: 15.1034 ± 0.001 Å
• c: 26.0725 ± 0.0018 Å
• α: 88.912 ± 0.002°
• β: 88.455 ± 0.002°
• γ: 89.894 ± 0.002°
• Cell volume: 3712.5 ± 0.4 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273.15 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: 0.1214
• Residual factor for significantly intense reflections: 0.0852
• Weighted residual factors for significantly intense reflections: 0.1926
• Weighted residual factors for all reflections included in the refinement: 0.2115
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No