Information card for entry 7004037

Structure parameters

• Formula: C21 H16 Br Cl3 N3 O4 Re
• Calculated formula: C21 H16 Br Cl3 N3 O4 Re
• SMILES: [Re]12([n]3ccccc3C(OC)(c3[n]1cccc3)c1[n]2cccc1)(C#[O])(C#[O])C#[O].[Br-].ClC(Cl)Cl
• Title of publication: Rhenium(i) compounds bound by tripodal ligands of pyridine and N-methylimidazole
• Authors of publication: Herrick, Richard S.; Ziegler, Christopher J.; Jameson, Donald L.; Aquina, Christopher; Çetin, Anıl; Franklin, Brenton R.; Condon, Laura R.; Barone, Natalie; Lopez, Joseph
• Journal of publication: Dalton Transactions
• Year of publication: 2008
• Journal issue: 27
• Pages of publication: 3605 - 3609
• a: 10.1458 ± 0.0011 Å
• b: 12.072 ± 0.0013 Å
• c: 19.771 ± 0.002 Å
• α: 90°
• β: 104.105 ± 0.002°
• γ: 90°
• Cell volume: 2348.5 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0449
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.0786
• Weighted residual factors for all reflections included in the refinement: 0.0825
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No