Information card for entry 4514941

Structure parameters

• Formula: C82 H92 Mg N4 O12 P2
• Calculated formula: C82 H92 Mg N4 O12 P2
• SMILES: c1(c(cc(cc1C(c1ccccc1)c1ccccc1)C(C)C)C(c1ccccc1)c1ccccc1)OP(=O)(O[Mg]([O]=CN(C)C)(OP(O)(Oc1c(cc(cc1C(c1ccccc1)c1ccccc1)C(C)C)C(c1ccccc1)c1ccccc1)=O)[O]=CN(C)C)O.N(C=O)(C)C.N(C=O)(C)C
• 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: 33.4738 ± 0.0006 Å
• b: 10.2253 ± 0.0002 Å
• c: 25.1238 ± 0.0004 Å
• α: 90°
• β: 101.698 ± 0.002°
• γ: 90°
• Cell volume: 8420.8 ± 0.3 ų
• Cell temperature: 150.15 K
• Ambient diffraction temperature: 150.15 K
• Number of distinct elements: 6
• 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: 0.0603
• Residual factor for significantly intense reflections: 0.0539
• Weighted residual factors for significantly intense reflections: 0.1493
• Weighted residual factors for all reflections included in the refinement: 0.1591
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No