Information card for entry 2244054

Structure parameters

• Common name: Chlorin dimethylaminopyridine monosolvate
• Chemical name: <i>cis</i>-7,8-Dihydroxy-5,10,15,20-tetraphenylchlorin dimethylaminopyridine monosolvate
• Formula: C51 H42 N6 O2
• Calculated formula: C51 H42 N6 O2
• SMILES: O[C@H]1[C@@H](O)C2=NC1=C(c1[nH]c(C(=c3nc(C(=c4[nH]c(=C2c2ccccc2)cc4)c2ccccc2)cc3)c2ccccc2)cc1)c1ccccc1.n1ccc(N(C)C)cc1
• Title of publication: Crystal structure of <i>cis</i>-7,8-dihydroxy-5,10,15,20-tetraphenylchlorin and its zinc(II)–ethylenediamine complex
• Authors of publication: Chaudhri, Nivedita; Brückner, Christian; Zeller, Matthias
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2022
• Journal volume: 78
• Journal issue: 4
• a: 10.0193 ± 0.0004 Å
• b: 15.2554 ± 0.0008 Å
• c: 17.7983 ± 0.001 Å
• α: 69.918 ± 0.002°
• β: 74.926 ± 0.002°
• γ: 84.14 ± 0.002°
• Cell volume: 2466.9 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0798
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.1193
• Weighted residual factors for all reflections included in the refinement: 0.1332
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes