Information card for entry 8102081

Structure parameters

• Chemical name: 2-(2,6-diisopropyl-phenylamino)-6-(2,4,6-triisopropyl-phenyl)-pyridinium [2-(2,6-diisopropyl-phenylamido)-6-(2,4,6-triisopropyl-phenyl)-pyridinium]- (μ-chloro)-di(μ-oxo)-tetrahydrofurane-trichloro-dichromate(IV) pentane solvate
• Formula: C73 H109 Cl5 Cr2 N4 O3
• Calculated formula: C73 H109 Cl5 Cr2 N4 O3
• SMILES: [Cr]123([Cr](Cl)(Cl)([Cl]1)(O2)(O3)[O]1CCCC1)(Cl)(Cl)N(c1c(cccc1C(C)C)C(C)C)c1[nH+]c(ccc1)c1c(cc(cc1C(C)C)C(C)C)C(C)C.[nH+]1c(Nc2c(cccc2C(C)C)C(C)C)cccc1c1c(cc(cc1C(C)C)C(C)C)C(C)C.C(CC)CC
• Title of publication: Crystal structure of 2-(2,6-diisopropyl-phenylamino)-6-(2,4,6-triisopropyl- phenyl)-pyridinium [2-(2,6-diisopropyl-phenylamido)-6-(2,4,6-triisopropyl- phenyl)-pyridinium]-(μ-chloro)-di(μ-oxo)-tetrachloro- tetrahydrofuran-dichromate(IV) pentane solvate, (C~32~H~45~N~2~)[ (C~32~H~44~N~2~)Cl~5~Cr~2~O~2~(C~4~H~8~O)] · C~5~H~12~
• Authors of publication: Dietel, A. M.; Irrgang, T.; Karthikeyan, S.; Kempe, R.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2006
• Journal volume: 221
• Journal issue: 4
• Pages of publication: 547 - 550
• a: 14.499 ± 0.005 Å
• b: 17.826 ± 0.005 Å
• c: 30.234 ± 0.005 Å
• α: 90 ± 0.005°
• β: 90.095 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 7814 ± 4 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1205
• Residual factor for significantly intense reflections: 0.0634
• Weighted residual factors for significantly intense reflections: 0.1497
• Weighted residual factors for all reflections included in the refinement: 0.1761
• Goodness-of-fit parameter for all reflections included in the refinement: 0.962
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No