Information card for entry 7040865

Structure parameters

• Formula: C60 H62 Hg3 I6 N22 O8
• Calculated formula: C60 H62 Hg3 I6 N22 O8
• SMILES: CN1C(=O)N(C)C(=O)c2nc(c(nc12)C)C1(Nc2c([N]3=C(c4c(nc5N(C)C(=O)N(C)C(=O)c5[n]4[Hg]3(I)I)C)C1)cccc2)C.C(#N)C.[Hg](I)I.CN1C(=O)N(C)C(=O)c2nc(c(nc12)C)C1(Nc2c(cccc2)[N]2=C(c3c(nc4N(C)C(=O)N(C)C(=O)c4[n]3[Hg]2(I)I)C)C1)C.C(#N)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: 11.257 ± 0.002 Å
• b: 16.968 ± 0.002 Å
• c: 19.5916 ± 0.0016 Å
• α: 90°
• β: 101.889 ± 0.009°
• γ: 90°
• Cell volume: 3661.9 ± 0.8 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0664
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0854
• Weighted residual factors for all reflections included in the refinement: 0.0972
• Goodness-of-fit parameter for all reflections included in the refinement: 1.126
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No