Information card for entry 7712076

Structure parameters

• Formula: C108 H112 N16 Ni O0
• Calculated formula: C108 H112 N16 Ni
• Title of publication: Electronic and steric effects controlling monomer-dimer self-assembly in 6<i>H</i>-1,4-diazepinoporphyrazines: an experimental and theoretical study.
• Authors of publication: Tarakanov, Pavel A.; Simakov, Anton O.; Pushkarev, Victor E.; Konev, Dmitry V.; Goncharova, Olga A.; Slesarenko, Nikita A.; Tarakanova, Ekaterina N.; Nefedov, Sergey E.; Stuzhin, Pavel A.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2023
• Journal volume: 52
• Journal issue: 7
• Pages of publication: 2124 - 2134
• a: 14.534 ± 0.002 Å
• b: 25.961 ± 0.004 Å
• c: 32.78 ± 0.005 Å
• α: 92.735 ± 0.002°
• β: 97.846 ± 0.002°
• γ: 102.021 ± 0.002°
• Cell volume: 11947 ± 3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.3015
• Residual factor for significantly intense reflections: 0.1267
• Weighted residual factors for significantly intense reflections: 0.2819
• Weighted residual factors for all reflections included in the refinement: 0.3479
• 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: Yes
• Has Fobs: No