Information card for entry 4514940

Structure parameters

• Formula: C86 H102 Mg N6 O14 P2
• Calculated formula: C86 H102 Mg N6 O14 P2
• SMILES: c1(c(cc(cc1C(c1ccccc1)c1ccccc1)CC)C(c1ccccc1)c1ccccc1)OP(=O)(O[Mg]([O]=CN(C)C)([O]=CN(C)C)(OP(O)(=O)Oc1c(cc(cc1C(c1ccccc1)c1ccccc1)CC)C(c1ccccc1)c1ccccc1)([O]=CN(C)C)[O]=CN(C)C)O.C(=O)N(C)C.C(=O)N(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: 9.8697 ± 0.0001 Å
• b: 28.1617 ± 0.0002 Å
• c: 14.3794 ± 0.0001 Å
• α: 90°
• β: 100.735 ± 0.001°
• γ: 90°
• Cell volume: 3926.77 ± 0.06 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0413
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.1077
• Weighted residual factors for all reflections included in the refinement: 0.1082
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No