Information card for entry 2242982

Structure parameters

• Chemical name: Bromidotricarbonyl[diphenyl(pyridin-2-yl)phosphane-κ^2^<i>N</i>,<i>P</i>]rhenium(I) chloroform disolvate, [ReBr(C~17~H~14~NP)(CO)~3~]\χdot2CHCl~3~
• Formula: C22 H16 Br Cl6 N O3 P Re
• Calculated formula: C22 H16 Br Cl6 N O3 P Re
• SMILES: [Re]1(Br)([P](c2[n]1cccc2)(c1ccccc1)c1ccccc1)(C#[O])(C#[O])C#[O].C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
• Title of publication: Crystal structures and Hirshfeld surface analysis of [κ^2^-<i>P</i>,<i>N</i>-{(C~6~H~5~)~2~(C~5~H~5~N)P}Re(CO)~3~Br]·2CHCl~3~ and the product of its reaction with piperidine, [<i>P</i>-{(C~6~H~5~)~2~(C~5~H~5~N)P}(C~5~H~11~N)Re(CO)~3~Br]
• Authors of publication: Palominos, Franco; Muñoz, Carolina; Oyarzun, Poldie; Saldías, Marianela; Vega, Andrés
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 7
• Pages of publication: 1005 - 1010
• a: 14.194 ± 0.004 Å
• b: 12.314 ± 0.004 Å
• c: 16.249 ± 0.005 Å
• α: 90°
• β: 92.701 ± 0.004°
• γ: 90°
• Cell volume: 2836.9 ± 1.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0369
• Residual factor for significantly intense reflections: 0.0263
• Weighted residual factors for significantly intense reflections: 0.0595
• Weighted residual factors for all reflections included in the refinement: 0.0647
• Goodness-of-fit parameter for all reflections included in the refinement: 0.989
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes