Information card for entry 7127933

Structure parameters

• Formula: C31 H42 N2 P2
• Calculated formula: C31 H42 N2 P2
• SMILES: P1(P=C2N(c3c(cc(cc3C)C)C)C=CN2c2c(cc(cc2C)C)C)C(=C1C(C)(C)C)C(C)(C)C
• Title of publication: Di-<i>tert</i>-butyldiphosphatetrahedrane as a building block for phosphaalkenes and phosphirenes.
• Authors of publication: Hierlmeier, Gabriele; Uttendorfer, Maria K.; Wolf, Robert
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 19
• Pages of publication: 2356 - 2359
• a: 8.5803 ± 0.0002 Å
• b: 10.6253 ± 0.0002 Å
• c: 35.5315 ± 0.0008 Å
• α: 93.857 ± 0.002°
• β: 95.926 ± 0.002°
• γ: 110.711 ± 0.002°
• Cell volume: 2995.01 ± 0.12 ų
• Cell temperature: 123.01 ± 0.1 K
• Ambient diffraction temperature: 123.01 ± 0.1 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: 0.0647
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.1221
• Weighted residual factors for all reflections included in the refinement: 0.1317
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No