Information card for entry 4337557

Structure parameters

• Formula: C21 H12 N7 O3 Re
• Calculated formula: C21 H12 N7 O3 Re
• SMILES: [Re]1(C#[O])(C#[O])(C#[O])([n]2c(cccc2)c2[n]1cccc2)n1nc(nn1)c1ccc(cc1)C#N
• Title of publication: Proton-induced reversible modulation of the luminescent output of rhenium(I), iridium(III), and ruthenium(II) tetrazolate complexes.
• Authors of publication: Werrett, Melissa V.; Muzzioli, Sara; Wright, Phillip J.; Palazzi, Antonio; Raiteri, Paolo; Zacchini, Stefano; Massi, Massimiliano; Stagni, Stefano
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 1
• Pages of publication: 229 - 243
• a: 7.83 ± 0.0008 Å
• b: 31.718 ± 0.009 Å
• c: 8.1626 ± 0.0017 Å
• α: 90°
• β: 91.454 ± 0.015°
• γ: 90°
• Cell volume: 2026.5 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0586
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.097
• Weighted residual factors for all reflections included in the refinement: 0.1013
• Goodness-of-fit parameter for all reflections included in the refinement: 0.949
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No