Information card for entry 4088894

Structure parameters

• Formula: C31 H18 Cl N4 O3 Re
• Calculated formula: C31 H18 Cl N4 O3 Re
• Title of publication: Rhenium(I) Tricarbonyl Complexes with Peripheral N-Coordination Sites: A Foundation for Heterotrimetallic Nonlinear Optical Chromophores
• Authors of publication: Coe, Benjamin J.; Foxon, Simon P.; Pilkington, Rachel A.; Sánchez, Sergio; Whittaker, Daniel; Clays, Koen; Van Steerteghem, Nick; Brunschwig, Bruce S.
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 17
• Pages of publication: 3014
• a: 7.051 ± 0.0008 Å
• b: 23.671 ± 0.003 Å
• c: 15.0206 ± 0.0015 Å
• α: 90°
• β: 92.193 ± 0.009°
• γ: 90°
• Cell volume: 2505.2 ± 0.5 ų
• Cell temperature: 150.04 ± 0.18 K
• Ambient diffraction temperature: 150.04 ± 0.18 K
• Number of distinct elements: 6
• 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: 0.1554
• Residual factor for significantly intense reflections: 0.0751
• Weighted residual factors for significantly intense reflections: 0.0975
• Weighted residual factors for all reflections included in the refinement: 0.124
• Goodness-of-fit parameter for all reflections included in the refinement: 0.948
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No