Crystallography Open Database

Information card for entry 1550428

Preview

Coordinates	1550428.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H21 B Cl F10 N
Calculated formula	C29 H21 B Cl F10 N
SMILES	ClC(=C)CC1(C[B]([n]2ccccc2)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)CC(=C)CC(=C)C1
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	10.2284 ± 0.0012 Å
b	11.0264 ± 0.0013 Å
c	12.5397 ± 0.0013 Å
α	88.589 ± 0.008°
β	80.364 ± 0.007°
γ	79.511 ± 0.008°
Cell volume	1371 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1027
Residual factor for significantly intense reflections	0.057
Weighted residual factors for significantly intense reflections	0.1371
Weighted residual factors for all reflections included in the refinement	0.167
Goodness-of-fit parameter for all reflections included in the refinement	0.972
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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