Information card for entry 7040863

Structure parameters

• Formula: C28 H28 Cd I2 N10 O4
• Calculated formula: C28 H28 Cd I2 N10 O4
• SMILES: [Cd]12(I)(I)[O]=C3N(C(=O)N(C)c4c3[n]1c(c(C)n4)C1CC(c3nc4C(=O)N(C(=O)N(C)c4nc3C)C)(C)Nc3c([N]2=1)cccc3)C
• Title of publication: Interactions between 2,4-bis-pteridine-1,5-benzodiazepine and group 12 dihalides: synthesis, spectral and XRD structural studies and theoretical calculations.
• Authors of publication: Illán-Cabeza, Nuria A; Jiménez-Pulido, Sonia B; Hueso-Ureña, Francisco; Peña-Ruiz, Tomás; Quirós-Olozábal, Miguel; Moreno-Carretero, Miguel N
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 44
• Pages of publication: 17896 - 17909
• a: 14.9882 ± 0.0012 Å
• b: 15.329 ± 0.004 Å
• c: 14.0635 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3231.1 ± 1 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0594
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.0995
• Weighted residual factors for all reflections included in the refinement: 0.1149
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No