Information card for entry 2022222

Structure parameters

• Chemical name: {10,20-Bis[2,6-bis(octyloxy)phenyl]-5,15-dibromoporphinato}copper(II)
• Formula: C64 H82 Br2 Cu N4 O4
• Calculated formula: C64 H82 Br2 Cu N4 O4
• SMILES: CCCCCCCCOc1c(C2=c3n4c(=C(Br)c5[n]6[Cu]74[n]4c2ccc4=C(Br)c2n7c(C(=c6cc5)c4c(OCCCCCCCC)cccc4OCCCCCCCC)cc2)cc3)c(OCCCCCCCC)ccc1
• Title of publication: Fourfold alkyl wrapping of a copper(II) porphyrin thwarts macrocycle π‒π stacking in a compact supramolecular package
• Authors of publication: Nalaoh, Phattananawee; Bureekaew, Sareeya; Promarak, Vinich; Lindsey, Jonathan S.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 7
• Pages of publication: 647 - 654
• a: 10.2725 ± 0.0004 Å
• b: 12.254 ± 0.0006 Å
• c: 12.7472 ± 0.0006 Å
• α: 109.923 ± 0.002°
• β: 105.202 ± 0.002°
• γ: 94.953 ± 0.002°
• Cell volume: 1428.23 ± 0.12 ų
• Cell temperature: 103.58 K
• Ambient diffraction temperature: 103.58 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: 0.0658
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.0765
• Weighted residual factors for all reflections included in the refinement: 0.0848
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0405
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes