Information card for entry 7021937

Structure parameters

• Formula: C22 H26 Br N3 O5 P Re
• Calculated formula: C22 H26 Br N3 O5 P Re
• SMILES: [Re]1(Br)(C#[O])(C#[O])(=C2N(c3ccccc3)C=CN2c2[n]1cccc2)[P](OCC)(OCC)OCC
• Title of publication: The photochemistry of rhenium(i) tricarbonyl N-heterocyclic carbene complexes.
• Authors of publication: Vaughan, Jamila G.; Reid, Brodie L.; Ramchandani, Sushil; Wright, Phillip J.; Muzzioli, Sara; Skelton, Brian W.; Raiteri, Paolo; Brown, David H.; Stagni, Stefano; Massi, Massimiliano
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 39
• Pages of publication: 14100 - 14114
• a: 8.4078 ± 0.0005 Å
• b: 11.7586 ± 0.0006 Å
• c: 12.8983 ± 0.0007 Å
• α: 98.323 ± 0.004°
• β: 102.735 ± 0.005°
• γ: 93.632 ± 0.004°
• Cell volume: 1224.7 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0606
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.1083
• Weighted residual factors for all reflections included in the refinement: 0.1129
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No