Information card for entry 7031240

Structure parameters

• Formula: C28 H30 N4 Ni
• Calculated formula: C28 H30 N4 Ni
• SMILES: [Ni]123[n]4c5C(c6[n]1c(=Cc1n3c(C(c3n2c(cc3)C=c4cc5)(CC)CC)cc1)cc6)(CC)CC
• Title of publication: Exploring anagostic interactions in 5,15-porphodimethene metal complexes.
• Authors of publication: Derry Holaday, M. G.; Tarafdar, Gourav; Kumar, Arun; Reddy, M. L. P.; Srinivasan, A.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 21
• Pages of publication: 7699 - 7703
• a: 12.01 ± 0.005 Å
• b: 14.987 ± 0.005 Å
• c: 13.483 ± 0.005 Å
• α: 90 ± 0.005°
• β: 103.165 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 2363.1 ± 1.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0705
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.1348
• Weighted residual factors for all reflections included in the refinement: 0.1484
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No