Information card for entry 7228795

Structure parameters

• Formula: C30 H28 Cl2 Cu2 N10 O8
• Calculated formula: C30 H28 Cl2 Cu2 N10 O8
• SMILES: c1nc(c2c(n1)n(Cc1cccc[n]1[Cu]1345[O]=C(O[Cu]5([O]=C(O1)C)(OC(=[O]4)C)([O]=C(O3)C)[n]1c(Cn3c4c(c(ncn4)Cl)nc3)cccc1)C)cn2)Cl
• Title of publication: N9 substituent mediated structural tuning of copper‒purine complexes: chelate effect and thin film studies
• Authors of publication: Avasthi, Ilesha; Khanna, Shruti; Tripathi, Santosh K.; Verma, Sandeep
• Journal of publication: CrystEngComm
• Year of publication: 2017
• a: 14.292 ± 0.004 Å
• b: 15.123 ± 0.005 Å
• c: 8.344 ± 0.006 Å
• α: 90°
• β: 106.632 ± 0.005°
• γ: 90°
• Cell volume: 1728 ± 1.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0315
• Residual factor for significantly intense reflections: 0.0252
• Weighted residual factors for significantly intense reflections: 0.0614
• Weighted residual factors for all reflections included in the refinement: 0.0646
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No