Information card for entry 7044275

Structure parameters

• Common name: no
• Chemical name: salt of deprotonated triphenylcorrole with cryptand sodium cations, o-dichlobenzene solvate
• Formula: C58 H63 Cl N6 Na O6
• Calculated formula: C58 H63 Cl N6 Na O6
• SMILES: C1C[O]2[Na]34567[O]8CCN(CC[O]4CC[O]5CC[N]7(CC[O]3CC8)CC[O]16)CC2.c1(Cl)ccccc1Cl.[nH]1c2ccc1C(c1ccccc1)=c1nc(C(=c3[nH]c(=C(c4[n-]c2cc4)c2ccccc2)cc3)c2ccccc2)cc1
• Title of publication: Solid state structures and properties of free-base 5, 10, 15-triphenylcorrole (TPCor) anions obtained by deprotonation and reduction. Effective magnetic coupling of spins in (Cp*2Cr+)(H+){H2TPCor(.2-)}.C6H4Cl2
• Authors of publication: Konarev, Dmitri V.; Karimov, Dmitry R.; Khasanov, Salavat S.; Shestakov, Alexander F.; Otsuka, Akihiro; Yamochi, Hideki; Kitagawa, Hiroshi; Lyubovskaya, Rimma N.
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 13.0302 ± 0.0002 Å
• b: 18.0323 ± 0.0003 Å
• c: 21.3928 ± 0.0004 Å
• α: 90°
• β: 96.142 ± 0.002°
• γ: 90°
• Cell volume: 4997.69 ± 0.15 ų
• Cell temperature: 110 ± 1 K
• Ambient diffraction temperature: 110 ± 1 K
• Number of distinct elements: 6
• 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: 0.0569
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.1248
• Weighted residual factors for all reflections included in the refinement: 0.1332
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No