Information card for entry 7003443

Structure parameters

• Formula: C68.5 H52 B4 Br8 Cl4 N4 O
• Calculated formula: C58 H40 B4 Br8 Cl4 N4 O
• SMILES: B12OB3[n]4c5C(=c6n1c(=C(c1[n]2c(=C(c2n3c(C(=c4cc5)c3ccc(cc3)Cl)cc2)c2ccc(cc2)Cl)cc1)c1ccc(cc1)Cl)cc6)c1ccc(cc1)Cl.[B](Br)(Br)(Br)[Br-].[B](Br)(Br)(Br)[Br-].c1(ccccc1)C.c1(ccccc1)C
• Title of publication: Porphyrin complexes containing coordinated BOB groups: synthesis, chemical reactivity and the structure of [BOB(tpClpp)]2+
• Authors of publication: Belcher, Warwick J.; Hodgson, Michael C.; Sumida, Kenji; Torvisco, Ana; Ruhlandt-Senge, Karin; Ware, D. C.; Boyd, P. D. W.; Brothers, P. J.
• Journal of publication: Dalton Transactions
• Year of publication: 2008
• Journal issue: 12
• Pages of publication: 1602 - 1614
• a: 15.2434 ± 0.0002 Å
• b: 18.205 ± 0.0003 Å
• c: 25.7639 ± 0.0001 Å
• α: 85.711 ± 0.001°
• β: 82.19 ± 0.001°
• γ: 81.76 ± 0.001°
• Cell volume: 6999.03 ± 0.15 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1382
• Residual factor for significantly intense reflections: 0.0943
• Weighted residual factors for significantly intense reflections: 0.2421
• Weighted residual factors for all reflections included in the refinement: 0.2826
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No