Information card for entry 7225785

Structure parameters

• Formula: C35 H36 Cl2 N7 Nd O11
• Calculated formula: C35 H36 Cl2 N7 Nd O11
• SMILES: [Nd]123456(ON(=O)=[O]2)(ON(=[O]1)=O)([O]=C(N(c1ccc(CC)cc1)CC)c1[n]4c2c4[n]5c(C(N(CC)c5ccc(cc5)CC)=[O]6)ccc4ccc2cc1)[O]=N(=O)O3.ClCCl
• Title of publication: 1,10-phenanthroline-2,9-dicarboxamides as ligands for separation and sensing of hazardous metals
• Authors of publication: Alyapyshev, Mikhail; Ashina, Julia; Dar'in, Dmitry; Kenf, Ekaterina V.; Kirsanov, Dmitry; Tkachenko, Lyudmila I.; Legin, Andrey; Starova, Galina L.; Babain, Vasiliy
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 17.0469 ± 0.0016 Å
• b: 12.1752 ± 0.0005 Å
• c: 19.0227 ± 0.0009 Å
• α: 90°
• β: 96.881 ± 0.006°
• γ: 90°
• Cell volume: 3919.7 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1896
• Residual factor for significantly intense reflections: 0.09
• Weighted residual factors for significantly intense reflections: 0.1107
• Weighted residual factors for all reflections included in the refinement: 0.1443
• Goodness-of-fit parameter for all reflections included in the refinement: 0.987
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No