Information card for entry 4062930

Structure parameters

• Formula: C48 H90 B20 Cl2 Na2 O7 Zr
• Calculated formula: C48 H90 B20 Cl2 Na2 O7 Zr
• SMILES: [BH]123[BH]456[BH]789([BH]%10%11[BH]%12%13%14[BH]%15%16%17[BH]14([BH]67%15[BH]8%11%13%16)[BH]3%14%17C12C%10%12Cc2c(cccc2)C1)[Zr]15([Cl][Na]([O]2CCCC2)([O]2CCCC2)[O]2CCCC2)([BH]234[BH]56[BH]783[BH]3%10%11[BH]%12%13%14[BH]%15([BH]%16912[BH]473[BH]%10%13%15%16)C1%12C5([BH]68%11%14)Cc2ccccc2C1)[Cl][Na]([O]1CCCC1)([O]1CCCC1)[O]1CCCC1.O1CCCC1
• Journal of publication: Organometallics
• Year of publication: 2004
• a: 15.9343 ± 0.0012 Å
• b: 24.1026 ± 0.0019 Å
• c: 17.649 ± 0.0013 Å
• α: 90°
• β: 101.953 ± 0.002°
• γ: 90°
• Cell volume: 6631.3 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No