Information card for entry 7027484

Structure parameters

• Formula: C54 H50 Cl N4 O3 Y
• Calculated formula: C54 H50 Cl N4 O3 Y
• SMILES: [Y]12345(Cl)(n6c7=C(c8[n]3c(=C(c3n2c(C(=c2[n]1c(C(=c6cc7)c1ccc(cc1)C)cc2)c1ccc(cc1)C)cc3)c1ccc(cc1)C)cc8)c1ccc(cc1)C)[O](C)CC[O]4CC[O]5C
• Title of publication: Synthesis, characterization and crystal structures of neutral mono- and di-nuclear lanthanide(III) porphyrinate complexes
• Authors of publication: Wong, Wai-Kwok; Zhang, Lilu; Xue, Feng; Mak, Thomas C. W.
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 1999
• Journal issue: 17
• Pages of publication: 3053
• a: 15.276 ± 0.001 Å
• b: 28.313 ± 0.002 Å
• c: 13.846 ± 0.001 Å
• α: 90°
• β: 109.43 ± 0.01°
• γ: 90°
• Cell volume: 5647.5 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1177
• Residual factor for significantly intense reflections: 0.0833
• Weighted residual factors for significantly intense reflections: 0.2098
• Weighted residual factors for all reflections included in the refinement: 0.2297
• Goodness-of-fit parameter for all reflections included in the refinement: 1.13
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No