Information card for entry 7034333

Structure parameters

• Formula: C18 H26 N4 O
• Calculated formula: C18 H26 N4 O
• SMILES: O=C(N=C1N(C=CN1C(C)(C)C)C(C)(C)C)Nc1ccccc1
• 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: 9.0491 ± 0.0004 Å
• b: 12.7601 ± 0.0005 Å
• c: 16.7496 ± 0.0009 Å
• α: 90°
• β: 109.944 ± 0.004°
• γ: 90°
• Cell volume: 1818.04 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0784
• Residual factor for significantly intense reflections: 0.0592
• Weighted residual factors for significantly intense reflections: 0.1609
• Weighted residual factors for all reflections included in the refinement: 0.1735
• Goodness-of-fit parameter for all reflections included in the refinement: 1.15
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No