Information card for entry 4000476

Structure parameters

• Formula: C58 H84 Cl12 Mn2 N12 Nb6 O8
• Calculated formula: C58 H41.7 Cl12 Mn2 N12 Nb6 O8
• SMILES: [N+](CC)(CC)(CC)CC.[N+](CC)(CC)(CC)CC.N#C[Nb]1234567[Cl][Nb]89%10%11%124([Nb]4%13%145([Cl]2)([Nb]25%156([Cl]3)([Nb]378([Cl]1)([Cl]%10)([Nb]%1242([Cl]9)([Cl]%13)([Cl]5)([Cl]3)C#N)([Cl]%15)C#N)([Cl]%14)C#[N][Mn]123([OH]C)Oc4ccccc4C=[N]3CC[N]2=Cc2c(O1)cccc2)([Cl]%11)C#N)C#[N][Mn]123([OH]C)Oc4ccccc4C=[N]3CC[N]2=Cc2c(O1)cccc2.CO.CO
• Journal of publication: Chemistry of Materials
• Year of publication: 2004
• a: 13.2271 ± 0.0011 Å
• b: 21.8002 ± 0.0018 Å
• c: 13.7809 ± 0.001 Å
• α: 90°
• β: 93.648 ± 0.006°
• γ: 90°
• Cell volume: 3965.7 ± 0.5 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 7
• 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: 0.0605
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.0784
• Weighted residual factors for all reflections included in the refinement: 0.0862
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No