Information card for entry 1504327

Structure parameters

• Formula: C62 H71 B18 Co N6 O3
• Calculated formula: C62 H71 B18 Co N6 O3
• SMILES: O(CCn1c2ccc1C(=c1[nH]c(=C(c3nc(C(=c4[nH]c(=C2c2ccccc2)cc4)c2ccccc2)cc3)c2ccccc2)cc1)c1ccccc1)CCO[B]1234[Co]56789%10%11([CH]%12%13%14[CH]%15%165[BH]517[BH]17%16[BH]%16%14%15[BH]%14%15%13[BH]28%12[BH]23%14[BH]451[BH]7%16%152)[CH]123[CH]456[BH]67%11[BH]8%11%10[BH]%1091[BH]193[BH]325[BH]247[BH]468[BH]%11%101B9324.O.n1ccccc1.n1ccccc1
• 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: 14.488 ± 0.002 Å
• b: 15.269 ± 0.002 Å
• c: 15.85 ± 0.003 Å
• α: 66.662 ± 0.007°
• β: 76.501 ± 0.006°
• γ: 83.995 ± 0.007°
• Cell volume: 3130.2 ± 0.9 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: 0.2247
• Residual factor for significantly intense reflections: 0.0936
• Weighted residual factors for significantly intense reflections: 0.1632
• Weighted residual factors for all reflections included in the refinement: 0.2066
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No