Information card for entry 7034339

Structure parameters

• Formula: C118 H212 Ca5 K4 N20 O10 Si12
• Calculated formula: C118 H212 Ca5 K4 N20 O10 Si12
• SMILES: c1(ccccc1)N=C([O-])N=C1N(C=CN1C(C)(C)C)C(C)(C)C.C[Si](C)([O-])O[Si](C)(C)[O-].[Ca+2].[O-][Si](C)(O[Si](C)(C)[O-])C.[K+].[K+].[N-]([Si](C)(C)C)[Si](C)(C)C.N(=C1N(C=CN1C(C)(C)C)C(C)(C)C)C([O-])=Nc2ccccc2.[Ca+2].[Ca+2].[N-]([Si](C)(C)C)[Si](C)(C)C.[O-]C(N=C1N(C=CN1C(C)(C)C)C(C)(C)C)=Nc1ccccc1.c1ccccc1C.[K+].[K+].[N-]([Si](C)(C)C)[Si](C)(C)C.N1(C(C)(C)C)C(N(C=C1)C(C)(C)C)=NC([O-])=Nc2ccccc2.[Ca+2].[Ca+2].[N-]([Si](C)(C)C)[Si](C)(C)C.c1ccccc1C
• 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: 13.5505 ± 0.0008 Å
• b: 14.8203 ± 0.001 Å
• c: 20.0745 ± 0.0014 Å
• α: 95.918 ± 0.006°
• β: 96.395 ± 0.005°
• γ: 101.199 ± 0.005°
• Cell volume: 3897.7 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0965
• Residual factor for significantly intense reflections: 0.0533
• Weighted residual factors for significantly intense reflections: 0.1649
• Weighted residual factors for all reflections included in the refinement: 0.1758
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No