Information card for entry 7211624

Structure parameters

• Common name: Chloro-2,3,7,8,12,13,17,18-octaethylporphyrinato-indium(iii)
• Chemical name: Chloro-2,3,7,8,12,13,17,18-octaethylporphyrinato-indium(III)
• Formula: C36 H44 Cl In N4
• Calculated formula: C36 H44 Cl In N4
• SMILES: [In]123(Cl)[n]4c5=Cc6n3c(C=c3[n]2c(C=c2n1c(=Cc4c(c5CC)CC)c(CC)c2CC)c(CC)c3CC)c(CC)c6CC
• Title of publication: Crystallization of chloroindium(iii)octaethylporphyrin into a clamshell motif to engulf guest molecules
• Authors of publication: Garcia, Thelma Y.; Olmstead, Marilyn M.; Fettinger, James C.; Balch, Alan L.
• Journal of publication: CrystEngComm
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 3
• Pages of publication: 866
• a: 12.723 ± 0.003 Å
• b: 13.512 ± 0.003 Å
• c: 19.649 ± 0.004 Å
• α: 90°
• β: 103.09 ± 0.03°
• γ: 90°
• Cell volume: 3290.1 ± 1.3 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 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: 0.0449
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for significantly intense reflections: 0.0735
• Weighted residual factors for all reflections included in the refinement: 0.0789
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No