Information card for entry 7218168

Structure parameters

• Formula: C86 H90 N8 Ni2 O12 P4
• Calculated formula: C86 H90 N8 Ni2 O12 P4
• Title of publication: Insights into the crystal packing of phosphorylporphyrins based on the topology of their intermolecular interaction energies
• Authors of publication: Zubatyuk, Roman I.; Sinelshchikova, Anna A.; Enakieva, Yulia Y.; Gorbunova, Yulia G.; Tsivadze, Aslan Y.; Nefedov, Sergey E.; Bessmertnykh-Lemeune, Alla; Guilard, Roger; Shishkin, Oleg V.
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 45
• Pages of publication: 10428
• a: 13.151 ± 0.005 Å
• b: 13.187 ± 0.005 Å
• c: 13.28 ± 0.005 Å
• α: 91.426 ± 0.006°
• β: 110.824 ± 0.005°
• γ: 107.172 ± 0.005°
• Cell volume: 2034.8 ± 1.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150.15 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1268
• Residual factor for significantly intense reflections: 0.0806
• Weighted residual factors for significantly intense reflections: 0.227
• Weighted residual factors for all reflections included in the refinement: 0.246
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No