Information card for entry 2009827

Structure parameters

• Chemical name: Monochloroindium 1,8-dihydro-5,7,12,14-tetramethyldibenzo[b,i][1,4,8,11] tetraazacyclotetradecane
• Formula: C22 H22 Cl In N4
• Calculated formula: C22 H22 Cl In N4
• SMILES: [In]123(Cl)N4C(=CC(=[N]2c2c(N1C(=CC(=[N]3c1c4cccc1)C)C)cccc2)C)C
• Title of publication: Monochloroindium derivative of tmtaa (dibenzotetramethyltetraaza[14]annulene), [In(C~22~H~22~N~4~)Cl]
• Authors of publication: Phillips, Paul R.; McCamley, Andrew; Alcock, Nathaniel W.; Wallbridge, Malcolm G.H.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1994
• Journal volume: 50
• Journal issue: 7
• Pages of publication: 1072 - 1074
• a: 8.927 ± 0.004 Å
• b: 22.457 ± 0.007 Å
• c: 10.209 ± 0.003 Å
• α: 90°
• β: 101.34 ± 0.03°
• γ: 90°
• Cell volume: 2006.7 ± 1.3 ų
• Cell temperature: 220 ± 2 K
• Ambient diffraction temperature: 220 ± 2 K
• Number of distinct elements: 5
• 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: 0.0727
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for all reflections: 0.1457
• Weighted residual factors for significantly intense reflections: 0.1121
• Goodness-of-fit parameter for all reflections: 1.059
• Goodness-of-fit parameter for significantly intense reflections: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No