Crystallography Open Database

Information card for entry 1550430

Preview

Coordinates	1550430.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H42 B F10 P
Calculated formula	C36 H42 B F10 P
SMILES	[P+](C1=C[B](CC2(CC(=C)CC(=C)C2)C1)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)(C(C)(C)C)(C(C)(C)C)C(C)(C)C
Title of publication	Halogenoborane mediated allene cyclooligomerization
Authors of publication	Erker, Gerhard; Tao, Xin; Wölke, Christian; Daniliuc, Constantin Gabriel; Kehr, Gerald
Journal of publication	Chemical Science
Year of publication	2019
a	9.9507 ± 0.0003 Å
b	11.7835 ± 0.0003 Å
c	16.007 ± 0.0005 Å
α	71.517 ± 0.001°
β	86.117 ± 0.001°
γ	70.299 ± 0.001°
Cell volume	1674.26 ± 0.09 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0701
Residual factor for significantly intense reflections	0.0551
Weighted residual factors for significantly intense reflections	0.1147
Weighted residual factors for all reflections included in the refinement	0.1266
Goodness-of-fit parameter for all reflections included in the refinement	1.08
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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