Information card for entry 7132004

Structure parameters

• Formula: C23 H39 Br N O4 P2 Re
• Calculated formula: C23 H39 Br N O4 P2 Re
• SMILES: [Re]12(Br)([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]
• 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: 24.3315 ± 0.0002 Å
• b: 10.2609 ± 0.0001 Å
• c: 11.2141 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2799.75 ± 0.04 ų
• Cell temperature: 110.05 ± 0.1 K
• Ambient diffraction temperature: 110.05 ± 0.1 K
• Number of distinct elements: 7
• 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: 0.0232
• Residual factor for significantly intense reflections: 0.0227
• Weighted residual factors for significantly intense reflections: 0.0595
• Weighted residual factors for all reflections included in the refinement: 0.0598
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No