Information card for entry 7027694

Structure parameters

• Formula: C14 H40 B16 Fe N2
• Calculated formula: C14 H40 B16 Fe N2
• SMILES: N([C]1234[BH]567[CH]89%10[Fe]%11%12%13%14%15%16%17([BH]%1858[CH]58%12[BH]27%18[BH]248[BH]473[BH]169[BH]%10%114[BH]%13527)[CH]123[BH]45%14[BH]671[BH]182[BH]2%153[BH]398[C]871(NC(C)(C)C)[BH]156[CH]5%164[BH]%1723[BH]9815)C(C)(C)C
• Title of publication: Ferratricarbollide design for molecular assemblies: complexes [9,9′-(ButHN)2-commo-2,2′-M-closo-1,7,9-(C3B8H10)-1′,7′,9′-(C3B8H10)] (where M = Fe or Ru), the first examples of double-cluster metallatricarbollides †
• Authors of publication: Grüner, Bohumír; Teixidor, Francesc; Viñas, Clara; Sillanpää, Reijo; Kivekäs, Raikko; Štíbr, Bohumil
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 1999
• Journal issue: 19
• Pages of publication: 3337
• a: 11.197 ± 0.002 Å
• b: 12.727 ± 0.002 Å
• c: 18.012 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2566.8 ± 0.7 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0478
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.0943
• Weighted residual factors for all reflections included in the refinement: 0.1013
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No