Information card for entry 7132005

Structure parameters

• Formula: C56 H51 B F24 N O5 P2 Re
• Calculated formula: C56 H51 B F24 N O5 P2 Re
• SMILES: [Re]12([P](Oc3[n]2c(O[P]1(C(C)(C)C)C(C)(C)C)ccc3)(C(C)(C)C)C(C)(C)C)(C#[O])(C#[O])C#[O].FC(F)(F)c1cc(cc(c1)C(F)(F)F)[B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• Title of publication: In Crystallo Lattice Adaptivity Triggered by Solid-Gas Reactions of Cationic Group 7 Pincer Complexes
• Authors of publication: Goodall, Joe C.; Sajjad, Muhammad Arif; Thompson, Emily A.; Page, Samuel J.; Kerrigan, Adam M.; Jenkins, Huw T.; Lynam, Jason Martin; Macgregor, Stuart Alan; Weller, Andrew S.
• Journal of publication: Chemical Communications
• Year of publication: 2023
• a: 12.9529 ± 0.0004 Å
• b: 14.1717 ± 0.0003 Å
• c: 16.8449 ± 0.0005 Å
• α: 97.37 ± 0.002°
• β: 94.209 ± 0.003°
• γ: 96.468 ± 0.002°
• Cell volume: 3034.93 ± 0.15 ų
• Cell temperature: 109.95 ± 0.1 K
• Ambient diffraction temperature: 109.95 ± 0.1 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0618
• Residual factor for significantly intense reflections: 0.0535
• Weighted residual factors for significantly intense reflections: 0.1411
• Weighted residual factors for all reflections included in the refinement: 0.146
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No