Information card for entry 7116743

Structure parameters

• Formula: C69 H118 N12 Na7
• Calculated formula: C69 H118 N12 Na7
• SMILES: [Na]12[n]34c(cc([n]54[Na]4[n]67c(cc([n]87[Na]7[n]9%10c(cc([n]1%10[Na]1%10%11[n]%12%13c(cc([n]2%13[Na]25%12[n]5%12c(cc([n]4%12[Na]85([n]41c(cc([n]7%104)C(C)(C)C)C(C)(C)C)[H]%112[Na]369)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C.c1ccccc1
• Title of publication: A pyrazolate-stabilized sodium hydride complex
• Authors of publication: Andreas Stascha
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 5056
• a: 32.759 ± 0.005 Å
• b: 32.759 ± 0.005 Å
• c: 29.376 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 31525 ± 9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 122
• Hermann-Mauguin space group symbol: I -4 2 d
• Hall space group symbol: I -4 2bw
• Residual factor for all reflections: 0.0547
• Residual factor for significantly intense reflections: 0.0539
• Weighted residual factors for significantly intense reflections: 0.1389
• Weighted residual factors for all reflections included in the refinement: 0.1398
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.7108 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No