Information card for entry 1504328

Structure parameters

• Formula: C44 H75 B18 Co N4 O2
• Calculated formula: C44 H75 B18 Co N4 O2
• SMILES: [Co]12345678([CH]9%10%11[CH]%12%131[BH]1%145[B]5%153(OCCOCC[n+]3c%16c(c(c3=Cc3[nH]c(C=c%17nc(C=c%18[nH]c(=C%16)c(c%18CC)CC)c(c%17CC)CC)c(c3CC)CC)CC)CC)[BH]349[BH]495[BH]5%103[BH]3%11%12[BH]%10%131[BH]%14%154[BH]953%10)[CH]134[CH]592[BH]2%106[BH]6%117[BH]781[BH]18%11[BH]%11%106[BH]692[BH]235[BH]471[BH]8%1162
• Title of publication: Synthesis and spectroelectrochemistry of N-cobaltacarborane porphyrin conjugates.
• Authors of publication: Hao, Erhong; Zhang, Min; E, Wenbo; Kadish, Karl M.; Fronczek, Frank R.; Courtney, Brandy H.; Vicente, M Graça H
• Journal of publication: Bioconjugate chemistry
• Year of publication: 2008
• Journal volume: 19
• Journal issue: 11
• Pages of publication: 2171 - 2181
• a: 11.14 ± 0.007 Å
• b: 15.492 ± 0.008 Å
• c: 16.413 ± 0.011 Å
• α: 64.83 ± 0.03°
• β: 87.51 ± 0.03°
• γ: 84.12 ± 0.04°
• Cell volume: 2550 ± 3 ų
• Cell temperature: 110 K
• Ambient diffraction temperature: 110 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.128
• Residual factor for significantly intense reflections: 0.07
• Weighted residual factors for significantly intense reflections: 0.126
• Weighted residual factors for all reflections included in the refinement: 0.146
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No