Information card for entry 7037537

Structure parameters

• Formula: C34 H38 B N5 O5
• Calculated formula: C34 H38 B N5 O5
• SMILES: O(Cc1cc(cc(c1)N(=O)=O)N(=O)=O)[B]12[n]3c4=Cc5n1c(C=c1n2c(c(c1CC)CC)=Cc3c(c4CC)CC)c(c5CC)CC
• 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: 8.399 ± 0.0015 Å
• b: 15.411 ± 0.003 Å
• c: 15.432 ± 0.003 Å
• α: 65.46 ± 0.016°
• β: 81.857 ± 0.015°
• γ: 82.675 ± 0.015°
• Cell volume: 1793.5 ± 0.6 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: 0.2917
• Residual factor for significantly intense reflections: 0.122
• Weighted residual factors for significantly intense reflections: 0.3024
• Weighted residual factors for all reflections included in the refinement: 0.3918
• Goodness-of-fit parameter for all reflections included in the refinement: 0.75
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No