Information card for entry 7034337

Structure parameters

• Formula: C102 H150 Li2 N16 O6
• Calculated formula: C102 H150 Li2 N16 O6
• SMILES: [Li]1(O=C(Nc2ccccc2)N=C2N(C(C)(C)C)C=CN2C(C)(C)C)[O](c2c(cc(cc2C(C)(C)C)C)C(C)(C)C)[Li](O=C(Nc2ccccc2)N=C2N(C(C)(C)C)C=CN2C(C)(C)C)[O]1c1c(cc(cc1C(C)(C)C)C)C(C)(C)C.N1(C(N(C=C1)C(C)(C)C)=NC(=O)Nc1ccccc1)C(C)(C)C.N1(C(N(C=C1)C(C)(C)C)=NC(=O)Nc1ccccc1)C(C)(C)C
• Title of publication: Imidazol-2-ylidene-N'-phenylureate ligands in alkali and alkaline earth metal coordination spheres - heterocubane core to polymeric structural motif formation.
• Authors of publication: Naktode, Kishor; Bhattacharjee, Jayeeta; Nayek, Hari Pada; Panda, Tarun K.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 16
• Pages of publication: 7458 - 7469
• a: 16.8744 ± 0.0006 Å
• b: 14.2505 ± 0.0006 Å
• c: 23.1944 ± 0.0013 Å
• α: 90°
• β: 114.678 ± 0.004°
• γ: 90°
• Cell volume: 5068.1 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.1014
• Residual factor for significantly intense reflections: 0.0826
• Weighted residual factors for significantly intense reflections: 0.2408
• Weighted residual factors for all reflections included in the refinement: 0.241
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No