Information card for entry 7037536

Structure parameters

• Formula: C47 H52 B N3 O2
• Calculated formula: C47 H52 B N3 O2
• SMILES: n12c3C(c4ccccc4)=c4n5c(=C(c6[n](c(=C(c1c(c3CC)CC)c1ccccc1)c(c6CC)CC)[B]25OC)c1ccccc1)c(c4CC)CC.OC
• Title of publication: Hexaethylsubporphyrins: β-alkyl analogues in the subporphyrin family.
• Authors of publication: Chandra, Brijesh; Sathish Kumar, B.; Mondal, Navendu; Samanta, Anunay; Panda, Pradeepta K.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 46
• Pages of publication: 19966 - 19973
• a: 12.6638 ± 0.0006 Å
• b: 13.4127 ± 0.0006 Å
• c: 14.0487 ± 0.0005 Å
• α: 64.404 ± 0.004°
• β: 66.875 ± 0.004°
• γ: 83.7 ± 0.004°
• Cell volume: 1973.98 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0587
• Residual factor for significantly intense reflections: 0.0507
• Weighted residual factors for significantly intense reflections: 0.1298
• Weighted residual factors for all reflections included in the refinement: 0.1399
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No