Information card for entry 7021931

Structure parameters

• Formula: C17 H11 Cl N3 O3 Re
• Calculated formula: C17 H11 Cl N3 O3 Re
• SMILES: [Re]1(C#[O])(C#[O])(C#[O])(Cl)=C2N(C=CN2c2[n]1cccc2)c1ccccc1
• 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: 11.558 ± 0.0001 Å
• b: 8.394 ± 0.0001 Å
• c: 16.9605 ± 0.0002 Å
• α: 90°
• β: 96.287 ± 0.001°
• γ: 90°
• Cell volume: 1635.58 ± 0.03 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0285
• Residual factor for significantly intense reflections: 0.0174
• Weighted residual factors for significantly intense reflections: 0.0321
• Weighted residual factors for all reflections included in the refinement: 0.0329
• Goodness-of-fit parameter for all reflections included in the refinement: 0.883
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No