Crystallography Open Database

Information card for entry 1515657

Preview

Coordinates	1515657.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H20 B F10 N
Calculated formula	C25 H20 B F10 N
SMILES	[BH](CC([NH+]1CCCCC1)c1ccccc1)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
Title of publication	Intramolecular frustrated N/B lewis pairs by enamine hydroboration
Authors of publication	Schwendemann, Sina; Fröhlich, Roland; Kehr, Gerald; Erker, Gerhard
Journal of publication	Chemical Science
Year of publication	2011
Journal volume	2
Journal issue	9
Pages of publication	1842
a	17.8309 ± 0.0007 Å
b	21.5961 ± 0.001 Å
c	12.2832 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	4730 ± 0.3 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	5
Space group number	41
Hermann-Mauguin space group symbol	A b a 2
Hall space group symbol	A 2 -2ab
Residual factor for all reflections	0.0413
Residual factor for significantly intense reflections	0.038
Weighted residual factors for significantly intense reflections	0.0984
Weighted residual factors for all reflections included in the refinement	0.1023
Goodness-of-fit parameter for all reflections included in the refinement	1.021
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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