Information card for entry 7037027

Structure parameters

• Formula: C22 H14 Cl2 N7 O3 Re
• Calculated formula: C22 H14 Cl2 N7 O3 Re
• SMILES: [Re]1(C#[O])(C#[O])(C#[O])(n2nc(nn2)c2ncccc2)[n]2cccc3c2c2[n]1cccc2cc3.C(Cl)Cl
• Title of publication: Targeting divalent metal cations with Re(i) tetrazolato complexes.
• Authors of publication: Fiorini, Valentina; Ranieri, Anna Maria; Muzzioli, Sara; Magee, Karen D. M.; Zacchini, Stefano; Akabar, Nurshadrina; Stefan, Alessandra; Ogden, Mark I.; Massi, Massimiliano; Stagni, Stefano
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 47
• Pages of publication: 20597 - 20608
• a: 21.5431 ± 0.0008 Å
• b: 9.355 ± 0.0004 Å
• c: 23.299 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4695.6 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0408
• Residual factor for significantly intense reflections: 0.0239
• Weighted residual factors for significantly intense reflections: 0.0485
• Weighted residual factors for all reflections included in the refinement: 0.0558
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No