Information card for entry 4508329

Structure parameters

• Formula: C86 H72 Cl2 N16 O4
• Calculated formula: C86 H72 Cl2 N16 O4
• SMILES: C1(=c2ccc(=C(c3nc(=C(c4ccc(C(=c5ccc1n5)c1ccc(N(c5ccncc5)c5cc[nH+]cc5)cc1)[nH]4)c1ccc(N(c4ccncc4)c4ccncc4)cc1)cc3)c1ccc(N(c3ccncc3)c3cc[nH+]cc3)cc1)[nH]2)c1ccc(N(c2ccncc2)c2ccncc2)cc1.OC.O.[Cl-].OC.O.[Cl-]
• Title of publication: A Novel Porphyrin-Based Ligand Containing Four 4,4′-Dipyridylamine Moieties: Syntheses, Structures, and Luminescent Properties of Mn(II), Cu(II), Zn(II), and Cd(II) Coordination Polymers
• Authors of publication: Zha, Quanzheng; Ding, Caixia; Rui, Xing; Xie, Yongshu
• Journal of publication: Crystal Growth & Design
• Year of publication: 2013
• Journal volume: 13
• Journal issue: 10
• Pages of publication: 4583
• a: 8.946 ± 0.0007 Å
• b: 14.928 ± 0.0013 Å
• c: 15.233 ± 0.0015 Å
• α: 106.191 ± 0.002°
• β: 98.17 ± 0.001°
• γ: 99.793 ± 0.001°
• Cell volume: 1886.1 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.1961
• Residual factor for significantly intense reflections: 0.0835
• Weighted residual factors for significantly intense reflections: 0.1933
• Weighted residual factors for all reflections included in the refinement: 0.246
• Goodness-of-fit parameter for all reflections included in the refinement: 0.849
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No