Information card for entry 7218170

Structure parameters

• Formula: C40 H38 Cd N4 O6 P2
• Calculated formula: C40 H38 Cd N4 O6 P2
• 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: 12.4567 ± 0.0016 Å
• b: 11.7829 ± 0.0015 Å
• c: 12.1147 ± 0.0016 Å
• α: 90°
• β: 91.889 ± 0.002°
• γ: 90°
• Cell volume: 1777.2 ± 0.4 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153.15 K
• Number of distinct elements: 6
• 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: 0.0461
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.0768
• Weighted residual factors for all reflections included in the refinement: 0.0827
• Goodness-of-fit parameter for all reflections included in the refinement: 0.967
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No