Information card for entry 4338009

Structure parameters

• Formula: C18 H13 Cl N5 O3 Re
• Calculated formula: C18 H13 Cl N5 O3 Re
• SMILES: [Re]1(Cl)(C#[O])(C#[O])(C#[O])=C2N(C=CN2c2[n]1cccn2)c1ccccc1.N#CC
• Title of publication: Photophysical and Photochemical Trends in Tricarbonyl Rhenium(I) N-Heterocyclic Carbene Complexes.
• Authors of publication: Vaughan, Jamila G.; Reid, Brodie L.; Wright, Phillip J.; Ramchandani, Sushil; Skelton, Brian W.; Raiteri, Paolo; Muzzioli, Sara; Brown, David H.; Stagni, Stefano; Massi, Massimiliano
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 7
• Pages of publication: 3629
• a: 6.6905 ± 0.0004 Å
• b: 10.8368 ± 0.0007 Å
• c: 13.3444 ± 0.0011 Å
• α: 101.192 ± 0.006°
• β: 90.789 ± 0.006°
• γ: 98.036 ± 0.005°
• Cell volume: 938.96 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0734
• Residual factor for significantly intense reflections: 0.0661
• Weighted residual factors for significantly intense reflections: 0.1575
• Weighted residual factors for all reflections included in the refinement: 0.1614
• Goodness-of-fit parameter for all reflections included in the refinement: 1.119
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No