Information card for entry 7001094

Structure parameters

• Formula: C42 H56 N4 O2 S2 Y2
• Calculated formula: C42 H56 N4 O2 S2 Y2
• SMILES: [Y]123456([S]7[Y]89%10%11%12%13%14%15([NH2]c%16c7cccc%16)([cH]7[cH]8[cH]%11[cH]%10[cH]97)[cH]7[cH]%12[cH]%15[cH]%14[cH]%137)(Sc7ccccc7[N]1=C(NC(C)C)N2C(C)C)([O]1CCCC1)[cH]1[cH]6[cH]5[cH]4[cH]31.C1CCCO1
• Title of publication: Facile construction of the guanidine substituent or guanidinate anionic ligand through addition of the adjacent amino group to carbodiimide
• Authors of publication: Zhang, Jie; Ma, Liping; Han, Yanan; Zhang, Fuyan Han Zhengxing; Cai, Ruifang; Chen, Zhenxia; Zhou, Xigeng
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 17
• Pages of publication: 3298 - 3305
• a: 14.52 ± 0.004 Å
• b: 19.12 ± 0.005 Å
• c: 30.856 ± 0.008 Å
• α: 90°
• β: 96.055 ± 0.004°
• γ: 90°
• Cell volume: 8519 ± 4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1125
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for significantly intense reflections: 0.0918
• Weighted residual factors for all reflections included in the refinement: 0.1087
• Goodness-of-fit parameter for all reflections included in the refinement: 0.968
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No