Information card for entry 4342922

Structure parameters

• Formula: C51 H64 Cr N5 P5
• Calculated formula: C51 H64 Cr N5 P5
• SMILES: [Cr]123([N]#N)([P]4(c5ccccc5)CN(Cc5ccccc5)C[P]1(c1ccccc1)CN(Cc1ccccc1)C[P]2(c1ccccc1)CN(Cc1ccccc1)C4)[P](C)(C)CC[P]3(C)C
• Title of publication: Protonation studies of a mono-dinitrogen complex of chromium supported by a 12-membered phosphorus macrocycle containing pendant amines.
• Authors of publication: Mock, Michael T.; Pierpont, Aaron W.; Egbert, Jonathan D.; O'Hagan, Molly; Chen, Shentan; Bullock, R. Morris; Dougherty, William G.; Kassel, W. Scott; Rousseau, Roger
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 10
• Pages of publication: 4827 - 4839
• a: 10.8527 ± 0.0008 Å
• b: 18.5104 ± 0.0014 Å
• c: 12.0859 ± 0.0008 Å
• α: 90°
• β: 91.912 ± 0.005°
• γ: 90°
• Cell volume: 2426.6 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0843
• Residual factor for significantly intense reflections: 0.0515
• Weighted residual factors for significantly intense reflections: 0.0967
• Weighted residual factors for all reflections included in the refinement: 0.1094
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No