Information card for entry 7040861

Structure parameters

• Formula: C29 H30 Br2 Cl2 N10 O4 Zn
• Calculated formula: C29 H30 Br2 Cl2 N10 O4 Zn
• SMILES: [Zn]1(Br)(Br)[n]2c3C(=O)N(C(=O)N(C)c3nc(c2C2CC(c3nc4C(=O)N(C(=O)N(C)c4nc3C)C)(C)Nc3c([N]1=2)cccc3)C)C.C(Cl)Cl
• 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: 13.226 ± 0.0012 Å
• b: 17.912 ± 0.003 Å
• c: 28.272 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6697.8 ± 1.5 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0863
• Residual factor for significantly intense reflections: 0.0527
• Weighted residual factors for significantly intense reflections: 0.1063
• Weighted residual factors for all reflections included in the refinement: 0.1196
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No