Information card for entry 2241468

Structure parameters

• Chemical name: [<i>N</i>'-(Pyridin-2-ylmethylidene-κ<i>N</i>)benzohydrazide-κ^2^<i>N</i>',<i>O</i>]tris(thiocyanato-κ<i>N</i>)praseodymium(III) monohydrate
• Formula: C29 H24 N9 O3 Pr S3
• Calculated formula: C29 H24 N9 O3 Pr S3
• SMILES: [Pr]1234(N=C=S)(N=C=S)(N=C=S)([n]5ccccc5C=[N]1NC(c1ccccc1)=[O]2)[n]1ccccc1C=[N]3NC(c1ccccc1)=[O]4.O
• Title of publication: Two mixed-ligand lanthanide‒hydrazone complexes: [Pr(NCS)~3~(pbh)~2~]·H~2~O and [Nd(NCS)(NO~3~)(pbh)~2~(H~2~O)]NO~3~·2.33H~2~O [pbh is <i>N</i>'-(pyridin-2-ylmethylidene)benzohydrazide, C~13~H~11~N~3~O]
• Authors of publication: Paschalidis, Damianos G.; Harrison, William T. A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 2
• Pages of publication: 191 - 195
• a: 9.6999 ± 0.0004 Å
• b: 25.8275 ± 0.0013 Å
• c: 13.5791 ± 0.0007 Å
• α: 90°
• β: 110.222 ± 0.002°
• γ: 90°
• Cell volume: 3192.2 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0717
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0682
• Weighted residual factors for all reflections included in the refinement: 0.0787
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes