Crystallography Open Database

Information card for entry 7042901

Preview

Coordinates	7042901.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H22 B F10 N2
Calculated formula	C40 H22 B F10 N2
SMILES	[B]1(N(c2c3ccccc3c3c(c2N1c1ccc(C)cc1)cccc3)c1ccc(C)cc1)(c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F
Title of publication	FLP reduction and hydroboration of phenanthrene o-iminoquinones and α-diimines.
Authors of publication	Bamford, Karlee L.; Longobardi, Lauren E.; Liu, Lei; Grimme, Stefan; Stephan, Douglas W.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2017
Journal volume	46
Journal issue	16
Pages of publication	5308 - 5319
a	9.508 ± 0.004 Å
b	21.381 ± 0.008 Å
c	15.841 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	3220 ± 2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.1317
Residual factor for significantly intense reflections	0.0578
Weighted residual factors for significantly intense reflections	0.135
Weighted residual factors for all reflections included in the refinement	0.1971
Goodness-of-fit parameter for all reflections included in the refinement	1.056
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
196242 (current)	2017-05-05	cif/ Adding structures of 7042895, 7042896, 7042897, 7042898, 7042899, 7042900, 7042901, 7042902, 7042903, 7042904 via cif-deposit CGI script.	7042901.cif