Crystallography Open Database

Information card for entry 1556649

Preview

Coordinates	1556649.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H20 B F10 N
Calculated formula	C27 H20 B F10 N
SMILES	[B](CC1=CCCCC[C@@H]1C=C)(c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)[n]1ccccc1
Title of publication	Borane-induced ring closure reaction of oligomethylene-linked bis-allenes
Authors of publication	Tao, Xin; Škoch, Karel; Daniliuc, Constantin G.; Kehr, Gerald; Erker, Gerhard
Journal of publication	Chemical Science
Year of publication	2020
Journal volume	11
Journal issue	6
Pages of publication	1542 - 1548
a	9.724 ± 0.0003 Å
b	14.9525 ± 0.0004 Å
c	16.4897 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	2397.57 ± 0.12 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0578
Residual factor for significantly intense reflections	0.0457
Weighted residual factors for significantly intense reflections	0.0892
Weighted residual factors for all reflections included in the refinement	0.0946
Goodness-of-fit parameter for all reflections included in the refinement	1.06
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
257325 (current)	2020-10-06	cif/ Updating files of 1556647, 1556648, 1556649, 1556650, 1556651, 1556652, 1556653, 1556654, 1556655 Original log message: Adding full bibliography for 1556647--1556655.cif.	1556649.cif
248889	2020-03-05	cif/ Updating files of 1556647, 1556648, 1556649, 1556650, 1556651, 1556652, 1556653, 1556654, 1556655 Original log message: Adding full bibliography for 1556647--1556655.cif.	1556649.cif
245363	2019-12-19	cif/ Adding structures of 1556647, 1556648, 1556649, 1556650, 1556651, 1556652, 1556653, 1556654, 1556655 via cif-deposit CGI script.	1556649.cif