Information card for entry 7037028

Structure parameters

• Formula: C25.5 H15 Cl N7 O3 Re
• Calculated formula: C25.5 H15 Cl N7 O3 Re
• SMILES: [Re]1(C#[O])(C#[O])(C#[O])([n]2cccc3c2c2[n]1cccc2cc3)n1nc(nn1)c1nc2c(cc1)cccc2.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: 9.9769 ± 0.0007 Å
• b: 21.4246 ± 0.0015 Å
• c: 22.3643 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4780.4 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.042
• Residual factor for significantly intense reflections: 0.0301
• Weighted residual factors for significantly intense reflections: 0.0532
• Weighted residual factors for all reflections included in the refinement: 0.0574
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No