Information card for entry 7218275

Structure parameters

• Formula: C66 H44 Cl6 N4 Nd2 O14
• Calculated formula: C66 H44 Cl6 N4 Nd2 O14
• SMILES: c1ccc2c3[n]1[Nd]145([n]6cccc(c36)cc2)([O]=C(c2ccc(cc2)Cl)O[Nd]2([n]3cccc6ccc7ccc[n]2c7c36)([O]=C(O1)c1ccc(cc1)Cl)(OC(=[O]5)c1ccc(cc1)Cl)([O]=C(O4)c1ccc(cc1)Cl)(OC(=O)c1ccc(cc1)Cl)[OH2])(OC(=O)c1ccc(cc1)Cl)[OH2]
• Title of publication: Exploring supramolecular assembly and luminescent behavior in a series of RE-p-chlorobenzoic acid-1,10-phenanthroline complexes
• Authors of publication: Carter, Korey P.; Zulato, Cecília H. F.; Cahill, Christopher L.
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 44
• Pages of publication: 10189
• a: 8.4411 ± 0.0003 Å
• b: 12.9074 ± 0.0004 Å
• c: 15.4508 ± 0.0005 Å
• α: 98.976 ± 0.001°
• β: 100.829 ± 0.001°
• γ: 100.727 ± 0.002°
• Cell volume: 1592.4 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0532
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.0653
• Weighted residual factors for all reflections included in the refinement: 0.0716
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No