Information card for entry 7042097

Structure parameters

• Formula: C104 H68 Cl8 N10 O P4 Ti
• Calculated formula: C104 H68 Cl8 N10 O P4 Ti
• Title of publication: Radical anion and dianion salts of titanyl macrocycles with acceptor substituents or an extended π-system.
• Authors of publication: Faraonov, Maxim A.; Konarev, Dmitri V.; Fatalov, Alexey M.; Khasanov, Salavat S.; Troyanov, Sergey I.; Lyubovskaya, Rimma N.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2017
• Journal volume: 46
• Journal issue: 11
• Pages of publication: 3547 - 3555
• a: 11.3971 ± 0.0007 Å
• b: 14.8799 ± 0.0008 Å
• c: 15.0231 ± 0.0009 Å
• α: 63.13 ± 0.006°
• β: 77.45 ± 0.008°
• γ: 78.459 ± 0.008°
• Cell volume: 2203.1 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0705
• Residual factor for significantly intense reflections: 0.0613
• Weighted residual factors for significantly intense reflections: 0.1431
• Weighted residual factors for all reflections included in the refinement: 0.1468
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.895 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No