Information card for entry 4350112

Structure parameters

• Formula: C24 H31 B N6 O
• Calculated formula: C24 H31 B N6 O
• SMILES: O[B]12[n]3c4=Nc5n2c(N=c2n1c(=Nc3c(c4CC)CC)c(c2CC)CC)c(c5CC)CC
• Title of publication: Chloro and hydroxo forms of a boron(III) subtriazaporphyrin macrocycle.
• Authors of publication: Stork, Jay R.; Brewer, Jeffrey J.; Fukuda, Takamitsu; Fitzgerald, Jeffrey P.; Yee, Gordon T.; Nazarenko, Alexander Y.; Kobayashi, Nagao; Durfee, William S.
• Journal of publication: Inorganic chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 16
• Pages of publication: 6148 - 6151
• a: 12.859 ± 0.004 Å
• b: 10.915 ± 0.004 Å
• c: 16.933 ± 0.006 Å
• α: 90°
• β: 93.78 ± 0.006°
• γ: 90°
• Cell volume: 2371.5 ± 1.4 ų
• Cell temperature: 173.2 K
• Number of distinct elements: 5
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for all reflections included in the refinement: 0.0498
• Goodness-of-fit parameter for all reflections included in the refinement: 1.139
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No