Information card for entry 1501850

Structure parameters

• Formula: C44 H40 N4 Ni
• Calculated formula: C44 H40 N4 Ni
• SMILES: [Ni]123n4c5c6c7ccccc7c7c5[n]1c(c7C(C)C)=CC=c1n2c2c(c1C(C)C)c1ccccc1c1c2[n]3c(c1C(C)C)C=Cc4c6C(C)C
• Title of publication: Dinaphthoporphycenes: synthesis and nonlinear optical studies.
• Authors of publication: Sarma, Tridib; Panda, Pradeepta K.; Anusha, P. T.; Rao, S. Venugopal
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 2
• Pages of publication: 188 - 191
• a: 15.338 ± 0.003 Å
• b: 13.793 ± 0.002 Å
• c: 15.4883 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3276.7 ± 0.9 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0618
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.1023
• Weighted residual factors for all reflections included in the refinement: 0.1105
• Goodness-of-fit parameter for all reflections included in the refinement: 0.786
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No