Crystallography Open Database

Information card for entry 1554984

Preview

Coordinates	1554984.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H21 B11 Cl6 O
Calculated formula	C20 H21 B11 Cl6 O
SMILES	Cl[B]1234[B]567(Cl)[B]892(Cl)[BH]2%103[CH]3%11%12[BH]%1312[B]145(Cl)[BH]2%11%13[B]471(Cl)[B]169(Cl)[BH]8%103[BH]%12241.[o+]1(c2c(c3c1cccc3)cccc2)c1ccc(cc1)C
Title of publication	Peraryl-X-onium ions of nitrogen and oxygen
Authors of publication	Lu, Mengsi; Allemann, Oliver; Xu, Jun; Linden, Anthony; Baldridge, Kim K.; Siegel, Jay S.
Journal of publication	Organic Chemistry Frontiers
Year of publication	2019
Journal volume	6
Journal issue	15
Pages of publication	2640
a	19.0146 ± 0.0006 Å
b	13.8372 ± 0.0003 Å
c	21.2518 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	5591.5 ± 0.3 Å³
Cell temperature	113.15 K
Ambient diffraction temperature	113.15 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0452
Residual factor for significantly intense reflections	0.0392
Weighted residual factors for significantly intense reflections	0.1062
Weighted residual factors for all reflections included in the refinement	0.1098
Goodness-of-fit parameter for all reflections included in the refinement	1.043
Diffraction radiation probe	x-ray
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
238253 (current)	2019-11-24	cif/ Adding structures of 1554983, 1554984, 1554985, 1554986, 1554987 via cif-deposit CGI script.	1554984.cif