Information card for entry 4061464

Structure parameters

• Formula: C60 H72 N5 Na O3 Zr
• Calculated formula: C60 H72 N5 Na O3 Zr
• SMILES: [Zr]12([N]34[Na]56789%10%11%12%13([N]%141[CH]8=[CH]7[CH]6=[C]%13%14C[N]2(C)C[C]39=[CH]%10[CH]%12=[CH]4%11)[n]1c(c2[n]5ccc(c2)C(C)(C)C)cc(cc1)C(C)(C)C)(Oc1c(cccc1C)C)(Oc1c(cccc1C)C)Oc1c(cccc1C)C.c1cc(ccc1)C
• Journal of publication: Organometallics
• Year of publication: 2005
• a: 11.531 ± 0.004 Å
• b: 17.675 ± 0.006 Å
• c: 17.847 ± 0.006 Å
• α: 84.293 ± 0.007°
• β: 86.841 ± 0.005°
• γ: 75.727 ± 0.005°
• Cell volume: 3506 ± 1.9 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No