Information card for entry 7040859

Structure parameters

• Formula: C28 H29 N10 O4.5
• Calculated formula: C28 H28 N10 O4.5
• 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: 11.214 ± 0.002 Å
• b: 13.3192 ± 0.0011 Å
• c: 18.141 ± 0.003 Å
• α: 93.526 ± 0.013°
• β: 90.17 ± 0.015°
• γ: 102.742 ± 0.011°
• Cell volume: 2637.5 ± 0.7 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.182
• Residual factor for significantly intense reflections: 0.083
• Weighted residual factors for significantly intense reflections: 0.2153
• Weighted residual factors for all reflections included in the refinement: 0.2867
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No