Information card for entry 4340441

Structure parameters

• Common name: Bis-PD1 Zinc(II) Complex
• Chemical name: Bis-(Z)-Ethyl-5-[5-(2,2'-bipyrrol)-5'-ylidene(phenyl)methyl]-pyrrole-2- carboxylate Zinc(II) Complex
• Formula: C44 H36 N6 O4 Zn
• Calculated formula: C44 H36 N6 O4 Zn
• SMILES: [Zn]12(n3c(c4[nH]ccc4)ccc3C(=c3[n]1c(cc3)C(=O)OCC)c1ccccc1)n1c(C(c3ccccc3)=c3[n]2c(c2[nH]ccc2)cc3)ccc1C(=O)OCC
• Title of publication: Prodigiosin analogue designed for metal coordination: stable zinc and copper pyrrolyldipyrrins.
• Authors of publication: Chang, Tsuhen M.; Sinharay, Sanhita; Astashkin, Andrei V.; Tomat, Elisa
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 14
• Pages of publication: 7518 - 7526
• a: 9.7497 ± 0.0006 Å
• b: 13.8451 ± 0.0009 Å
• c: 13.8646 ± 0.0009 Å
• α: 84.27 ± 0.002°
• β: 76.557 ± 0.002°
• γ: 81.568 ± 0.002°
• Cell volume: 1796.4 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 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: 0.122
• Residual factor for significantly intense reflections: 0.0592
• Weighted residual factors for significantly intense reflections: 0.1051
• Weighted residual factors for all reflections included in the refinement: 0.1249
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No