Information card for entry 7128013

Structure parameters

• Formula: C33 H48 Cl N5 Ni
• Calculated formula: C33 H48 Cl N5 Ni
• SMILES: [Ni]12(Cl)[NH](N=C(c3ccc(C)cc3)c3n1c(cc3)C(=N[NH]2C(C)(C)C)c1ccc(C)cc1)C(C)(C)C.CCCCC
• Title of publication: Catalytic hydrogenation enabled by ligand-based storage of hydrogen.
• Authors of publication: McNeece, Andrew J.; Jesse, Kate A.; Filatov, Alexander S.; Schneider, Joseph E.; Anderson, John S.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 32
• Pages of publication: 3869 - 3872
• a: 10.3991 ± 0.0005 Å
• b: 11.3467 ± 0.0005 Å
• c: 15.9639 ± 0.0008 Å
• α: 90.377 ± 0.002°
• β: 106.279 ± 0.002°
• γ: 115.57 ± 0.001°
• Cell volume: 1613.26 ± 0.14 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0555
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.1135
• Weighted residual factors for all reflections included in the refinement: 0.1197
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No