Information card for entry 1546887

Structure parameters

• Formula: C56 H74 B2 Fe Ge2 N6
• Calculated formula: C56 H74 B2 Fe Ge2 N6
• SMILES: [Ge]12([Ge]3(N(c4c(cccc4C)C)B(N3c3c(cccc3C)C)N(C(C)C)C(C)C)C=C2[c]23[Fe]456789%10([cH]2[cH]5[cH]7[cH]36)[cH]2[cH]8[cH]%10[cH]4[cH]92)N(c2c(cccc2C)C)B(N1c1c(cccc1C)C)N(C(C)C)C(C)C
• Title of publication: Facile activation of alkynes with a boraguanidinato-stabilized germylene: a combined experimental and theoretical study
• Authors of publication: Böserle, Jiří; Zhigulin, Grigory; Štěpnička, Petr; Horký, Filip; Erben, Milan; Jambor, Roman; R°užička, Aleš; Ketkov, Sergey; Dostál, Libor
• Journal of publication: Dalton Transactions
• Year of publication: 2017
• Journal volume: 46
• Journal issue: 36
• Pages of publication: 12339 - 12353
• a: 52.0662 ± 0.0004 Å
• b: 10.3231 ± 0.0002 Å
• c: 21.2294 ± 0.0004 Å
• α: 90°
• β: 112.682 ± 0.003°
• γ: 90°
• Cell volume: 10528 ± 0.4 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0791
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.0756
• Weighted residual factors for all reflections included in the refinement: 0.0899
• Goodness-of-fit parameter for all reflections included in the refinement: 1.153
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No