Information card for entry 4337745

Structure parameters

• Formula: C57 H36 Cl3 N2 O9 Re3 S2
• Calculated formula: C57 H36 Cl3 N2 O9 Re3 S2
• SMILES: [Re]12([n]3c4=C(c5[s]2c(C(=c2nc(C(=c6[s]1c(cc6)=C(c3cc4)c1ccc(C)cc1)c1ccc(C)cc1)cc2)c1ccc(C)cc1)cc5)c1ccc(C)cc1)(C#[O])(C#[O])C#[O].[Re]12([Cl][Re]([Cl]1)([Cl]2)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O]
• Title of publication: Synthesis and Crystal Structure of the Rhenium(I) Tricarbonyl Complex of 5,10,15,20-Tetra-p-tolyl-21,23-dithiaporphyrin.
• Authors of publication: Kaur, Tejinder; Ghosh, Avijit; Rajakannu, Palanisamy; Ravikanth, Mangalampalli
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 5
• Pages of publication: 2355 - 2357
• a: 14.755 ± 0.005 Å
• b: 14.82 ± 0.004 Å
• c: 15.716 ± 0.003 Å
• α: 61.31 ± 0.02°
• β: 64 ± 0.02°
• γ: 80.77 ± 0.03°
• Cell volume: 2704.1 ± 1.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0927
• Residual factor for significantly intense reflections: 0.0885
• Weighted residual factors for significantly intense reflections: 0.2355
• Weighted residual factors for all reflections included in the refinement: 0.2392
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No