Information card for entry 4062931

Structure parameters

• Formula: C44 H84 B20 Na2 O6 Zr
• Calculated formula: C44 H84 B20 Na2 O6 Zr
• SMILES: [Na]([O]1CCCC1)([O]1CCCC1)[O]1CCCC1.[Zr]123456789%10([BH]%11%12%13[BH]%14%151[BH]1%163[BH]3%175[C]5%187[C]9%13([BH]79%11[BH]%11%12%14[BH]%12%151[BH]1%163[BH]%17%187[BH]9%11%121)Cc1ccccc1C5)[BH]135[BH]792[BH]2%114[BH]4%126[C]6%138[C]%105([BH]581[BH]137[BH]392[BH]2%114[BH]%12%135[BH]8132)Cc1ccccc1C6.[Na]([O]1CCCC1)([O]1CCCC1)[O]1CCCC1
• Journal of publication: Organometallics
• Year of publication: 2004
• a: 10.9907 ± 0.0008 Å
• b: 12.6526 ± 0.0009 Å
• c: 12.7972 ± 0.0009 Å
• α: 61.554 ± 0.001°
• β: 79.743 ± 0.002°
• γ: 72.676 ± 0.002°
• Cell volume: 1492.36 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: Yes
• Has Fobs: No