Information card for entry 4117088

Structure parameters

• Formula: C75.71 H66.43 Cl5.43 N9 O16 Zn
• Calculated formula: C75.714 H66.428 Cl5.428 N9 O16 Zn
• SMILES: [Zn]123([n]4c5=C(c6n3c(cc6)C(=c3[n]2c(cc3)C(=c2n1c(=C(c4cc5)[C@@H]1C(C)(C)[C@@H]1C(=O)Oc1ccc(N(=O)=O)cc1)cc2)[C@@H]1C(C)(C)[C@@H]1C(=O)Oc1ccc(N(=O)=O)cc1)[C@@H]1C(C)(C)[C@@H]1C(=O)Oc1ccc(N(=O)=O)cc1)[C@@H]1C(C)(C)[C@@H]1C(=O)Oc1ccc(N(=O)=O)cc1)[n]1ccccc1.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl
• Title of publication: A Pyridine-Sensitive Venus Flytrap Porphyrin
• Authors of publication: Marinella Mazzanti; Jean-Claude Marchon; Maoyu Shang; W. Robert Scheidt; Songling Jia; John A. Shelnutt
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 1997
• Journal volume: 119
• Pages of publication: 12400 - 12401
• a: 15.065 ± 0.002 Å
• b: 13.986 ± 0.001 Å
• c: 17.565 ± 0.003 Å
• α: 90°
• β: 101.59 ± 0.007°
• γ: 90°
• Cell volume: 3625.5 ± 0.8 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0665
• Residual factor for significantly intense reflections: 0.0551
• Weighted residual factors for all reflections: 0.1385
• Weighted residual factors for significantly intense reflections: 0.1299
• Goodness-of-fit parameter for all reflections: 1.045
• Goodness-of-fit parameter for significantly intense reflections: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No