Information card for entry 7110372

Structure parameters

• Formula: C124 H200 N10 Na4 Nd2 O26
• Calculated formula: C124 H200 N10 Na4 Nd2 O26
• SMILES: [Nd]123456789%10%11%12%13[n]%14[c]%155C(c5n%163[Na]([O]3CCOCC3)([O]3CCOCC3)[n]32[c]9([cH]%10[cH]%11[c]%123C(c%16cc5)(CC)CC)C(c2[n]1(c(C([c]8%14[cH]7[cH]6%15)(CC)CC)cc2)[Na]([O]1CCOCC1)[N]14[Nd]23456789%10%11%12%14[n]%15[c]%169[cH]8[cH]7[c]6%15C(c6ccc7[n]46[Na]([O]4CCOCC4)([O]4CCOCC4)[n]43[c]%10(C(c3[n]2([Na]([O]2CCOCC2)[N]%13=15)c(C%16(CC)CC)cc3)(CC)CC)[cH]%11[cH]%12[c]%144C7(CC)CC)(CC)CC)(CC)CC)(CC)CC.O1CCOCC1.O1CCOCC1.O1CCOCC1.O1CCOCC1.O1CCOCC1.O1CCOCC1.O1CCOCC1
• Title of publication: The fixation and reduction of dinitrogen using lanthanides: praseodymium and neodymium meso-octaethylporphyrinogen‒dinitrogen complexes
• Authors of publication: Campazzi, Elisa; Solari, Euro; Floriani, Carlo; Scopelliti, Rosario
• Journal of publication: Chemical Communications
• Year of publication: 1998
• Journal issue: 23
• Pages of publication: 2603
• a: 12.908 ± 0.003 Å
• b: 15.537 ± 0.002 Å
• c: 32.885 ± 0.009 Å
• α: 90°
• β: 94.02 ± 0.02°
• γ: 90°
• Cell volume: 6579 ± 3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0703
• Residual factor for significantly intense reflections: 0.0546
• Weighted residual factors for significantly intense reflections: 0.1474
• Weighted residual factors for all reflections included in the refinement: 0.1623
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No