Information card for entry 7021796

Structure parameters

• Formula: C67 H50 B2 Co F8 N6 O
• Calculated formula: C67 H50 B2 Co F8 N6 O
• SMILES: [Co]1234([n]5c(cc(cc5c5[n]1cccc5)c1ccc(cc1)c1ccc(cc1)c1ccccc1)c1[n]2cccc1)[n]1c(cc(cc1c1[n]4cccc1)c1ccc(cc1)c1ccc(cc1)c1ccccc1)c1[n]3cccc1.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].OC
• Title of publication: Spin crossover in Co(ii) metallorods - replacing aliphatic tails by aromatic.
• Authors of publication: Lee, Young Hoon; Won, Mi Seon; Harrowfield, Jack M.; Kawata, Satoshi; Hayami, Shinya; Kim, Yang
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 32
• Pages of publication: 11507 - 11521
• a: 21.718 ± 0.0009 Å
• b: 11.5541 ± 0.0005 Å
• c: 22.0227 ± 0.0009 Å
• α: 90°
• β: 102.579 ± 0.0011°
• γ: 90°
• Cell volume: 5393.6 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 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 significantly intense reflections: 0.0811
• Weighted residual factors for all reflections included in the refinement: 0.2161
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No