Information card for entry 7001096

Structure parameters

• Formula: C56 H80 N6 O2 S2 Y2
• Calculated formula: C56 H80 N6 O2 S2 Y2
• SMILES: [cH]12[cH]3[cH]4[cH]5[cH]1[Y]1672345(N(C2CCCCC2)C(=[N]1c1c(cccc1)[S]6[Y]123456([cH]8[cH]1[cH]2[cH]3[cH]48)([N](c1c(cccc1)[S]76)=C(N5C1CCCCC1)NC1CCCCC1)[O]1CCCC1)NC1CCCCC1)[O]1CCCC1
• 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: 10.34 ± 0.003 Å
• b: 20.754 ± 0.005 Å
• c: 15.309 ± 0.004 Å
• α: 90°
• β: 99.351 ± 0.003°
• γ: 90°
• Cell volume: 3241.6 ± 1.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0791
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.1069
• Weighted residual factors for all reflections included in the refinement: 0.1157
• Goodness-of-fit parameter for all reflections included in the refinement: 0.934
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No