Crystallography Open Database

Information card for entry 1563811

Preview

Coordinates	1563811.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C57 H47 B D6 F10 N P
Calculated formula	C57 H47 B D6 F10 N P
SMILES	[P]([BH](c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F)(c1c(cccc1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)=C=Nc1c(cccc1C)C.c1(c(c(c(c(c1[2H])[2H])[2H])[2H])[2H])[2H]
Title of publication	On 1,3-Phosphaazaallenes and their Diverse Reactivity
Authors of publication	Fischer, Malte; Hering-Junghans, Christian
Journal of publication	Chemical Science
Year of publication	2021
a	10.5963 ± 0.0008 Å
b	10.7434 ± 0.0008 Å
c	21.9612 ± 0.0016 Å
α	90°
β	98.703 ± 0.002°
γ	90°
Cell volume	2471.3 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
Space group number	7
Hermann-Mauguin space group symbol	P 1 c 1
Hall space group symbol	P -2yc
Residual factor for all reflections	0.0693
Residual factor for significantly intense reflections	0.0438
Weighted residual factors for significantly intense reflections	0.0843
Weighted residual factors for all reflections included in the refinement	0.0947
Goodness-of-fit parameter for all reflections included in the refinement	1.017
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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