Information card for entry 7244203

Structure parameters

• Formula: C12 H28 F6 N5 Ni O2 P
• Calculated formula: C12 H28 F6 N5 Ni O2 P
• SMILES: [Ni]1234(OC(=O)C)[NH]5CC[NH]1CC[NH]2CC[NH]3CC[NH]4CC5.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Expanding and quantifying the crystal chemistry of the flexible ligand 15aneN5
• Authors of publication: Shircliff, Anthony D.; Allbritton, Elisabeth M. A.; Davilla, Dustin J.; Gorbet, Michael-Joseph; Jones, Donald G.; Tresp, David S.; Allen, Michael B.; Shrestha, Alina; Burgess, Gwendolyn E.; Eze, John I.; Fernandez, Andrea T.; Ramirez, Daniel; Shoff, Kody J.; Crispin, Garet G.; Crone, Sarah B.; Flinn, Michael; Tran, Tien; Bryce, Darby S.; Bond, Abbagale L.; Shockey, Dylan W.; Oliver, Allen G.; Krause, Jeanette A.; Prior, Timothy J.; Hubin, Timothy J.
• Journal of publication: CrystEngComm
• Year of publication: 2022
• Journal volume: 24
• Journal issue: 6
• Pages of publication: 1218 - 1236
• a: 9.8206 ± 0.0008 Å
• b: 13.9643 ± 0.0011 Å
• c: 13.9819 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1917.4 ± 0.3 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0275
• Residual factor for significantly intense reflections: 0.0257
• Weighted residual factors for significantly intense reflections: 0.0673
• Weighted residual factors for all reflections included in the refinement: 0.0686
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.7749 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No