Information card for entry 7715769

Structure parameters

• Chemical name: SKARR-18
• Formula: C51 H62 Cl Ge N4 O2 P S2
• Calculated formula: C51 H62 Cl Ge N4 O2 P S2
• SMILES: [Ge]12(C3N(C(=S)N(C=3P(Cl)C3N(C(=S)N(C1=3)c1c(cc(cc1C)C)C2)c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)C.O1CCCC1.O1CCCC1
• Title of publication: Synthesis of tricyclic 1,4-dihydro-1,4-phosphagermines - trying to establish molecular fencing of reactive centers.
• Authors of publication: Ramachandran, Mridhul R. K.; Karwasara, Surendar; Zhu, Hui; Schnakenburg, Gregor; Streubel, Rainer
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2024
• Journal volume: 53
• Journal issue: 18
• Pages of publication: 7953 - 7957
• a: 13.9471 ± 0.0011 Å
• b: 14.1197 ± 0.0013 Å
• c: 14.51 ± 0.0012 Å
• α: 70.439 ± 0.007°
• β: 78.468 ± 0.006°
• γ: 66.212 ± 0.007°
• Cell volume: 2456.8 ± 0.4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.3739
• Residual factor for significantly intense reflections: 0.1397
• Weighted residual factors for significantly intense reflections: 0.3069
• Weighted residual factors for all reflections included in the refinement: 0.4121
• Goodness-of-fit parameter for all reflections included in the refinement: 0.924
• Diffraction radiation wavelength: 1.54186 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No