Information card for entry 4100304

Structure parameters

• Formula: C51 H67 N2 Zr2
• Calculated formula: C51 H67 N2 Zr2
• SMILES: [Zr]123456789%10([NH]%11[Zr]%12%13%14%15%16%17%18([NH]1%11)([C]1([C]%12(=[CH]%13C(=[CH]%141)c1ccccc1)C)C%10)([c]1([c]%18([c]%17([c]%16([c]%151C)C)C)C)C)C[c]12[cH]3[c]4([cH]5[c]61C)c1ccccc1)[C]1(=[C]7(C(=[C]8([C]91C)C)C)C)C.CCCCC
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2005
• a: 11.6843 ± 0.0007 Å
• b: 12.2044 ± 0.0008 Å
• c: 16.2169 ± 0.0011 Å
• α: 98.848 ± 0.004°
• β: 106.712 ± 0.003°
• γ: 96.448 ± 0.003°
• Cell volume: 2158.3 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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