Information card for entry 4029918

Structure parameters

• Common name: Pt-5,15-(3,5-dibutoxycarbonylphenyl)-syn-dibenzoporphyrin
• Formula: C60 H56 N4 O8 Pt
• Calculated formula: C60 H56 N4 O8 Pt
• SMILES: [Pt]123n4c5=Cc6[n]3c(=C(c3n2c(C=c2[n]1c(C(=c4c1c5cccc1)c1cc(cc(c1)C(=O)OCCCC)C(=O)OCCCC)c1ccccc21)cc3)c1cc(cc(c1)C(=O)OCCCC)C(=O)OCCCC)cc6
• Title of publication: Synthesis of Phosphorescent Asymmetrically π-Extended Porphyrins for Two-Photon Applications.
• Authors of publication: Esipova, Tatiana V.; Vinogradov, Sergei A.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 18
• Pages of publication: 8812 - 8825
• a: 15.7368 ± 0.0009 Å
• b: 16.751 ± 0.001 Å
• c: 21.3729 ± 0.0014 Å
• α: 96.646 ± 0.003°
• β: 100.085 ± 0.003°
• γ: 111.312 ± 0.002°
• Cell volume: 5067.9 ± 0.5 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 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: 0.1209
• Residual factor for significantly intense reflections: 0.0602
• Weighted residual factors for significantly intense reflections: 0.1449
• Weighted residual factors for all reflections included in the refinement: 0.1864
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No