Information card for entry 7102607

Structure parameters

• Formula: C44 H54 B2 Cl2 F4 N6
• Calculated formula: C38 H40 B2 F4 N6
• SMILES: n12c3c(c(c1c1[nH]c(c(c1C)C)C1=[N]4C(C(=C1C)C)=Cc1n(c(c(c1C)C)c1[nH]c(c(c1C)C)C1=[N](C(C(=C1C)C)=C3)[B]2(F)F)[B]4(F)F)C)C
• Title of publication: Octaethylporphyrin and expanded porphyrin complexes containing coordinated BF2 groups.
• Authors of publication: Köhler, Thomas; Hodgson, Michael C; Seidel, Daniel; Veauthier, Jacqueline M; Meyer, Sylvie; Lynch, Vincent; Boyd, Peter D W; Brothers, Penelope J; Sessler, Jonathan L
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2004
• Journal issue: 9
• Pages of publication: 1060 - 1061
• a: 13.4372 ± 0.0001 Å
• b: 15.8642 ± 0.0001 Å
• c: 20.626 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4396.85 ± 0.06 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0811
• Residual factor for significantly intense reflections: 0.0649
• Weighted residual factors for significantly intense reflections: 0.1675
• Weighted residual factors for all reflections included in the refinement: 0.1769
• Goodness-of-fit parameter for all reflections included in the refinement: 1.129
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No