Information card for entry 7131697

Structure parameters

• Formula: C38.5 H35 B10 Cl N2 O2
• Calculated formula: C38.5 H35 B10 Cl N2 O2
• SMILES: O1c2c(N(c3c1cccc3)c1ccc([C]3456[C]789(c%10ccc(N%11c%12c(Oc%13c%11cccc%13)cccc%12)cc%10)[BH]%10%113[BH]3%127[BH]7%13%11[BH]%114%10[BH]4%10%13[BH]%13%14%15[BH]83([BH]%1274%13)[BH]69%15[BH]5%11%10%14)cc1)cccc2.ClCCl
• Title of publication: Carborane based chalcogen-fused phenazines for visible light induced ATRP.
• Authors of publication: Yang, Xiaodong; Li, Haishuang; Shao, Dong; He, Gang
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2023
• Journal volume: 59
• Journal issue: 49
• Pages of publication: 7643 - 7646
• a: 15.168 ± 0.01 Å
• b: 15.529 ± 0.01 Å
• c: 17.352 ± 0.011 Å
• α: 65.517 ± 0.009°
• β: 76.901 ± 0.01°
• γ: 82.058 ± 0.01°
• Cell volume: 3618 ± 4 ų
• Cell temperature: 296.15 K
• Ambient diffraction temperature: 296.15 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: 0.1795
• Residual factor for significantly intense reflections: 0.0756
• Weighted residual factors for significantly intense reflections: 0.211
• Weighted residual factors for all reflections included in the refinement: 0.2967
• Goodness-of-fit parameter for all reflections included in the refinement: 0.847
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No