Crystallography Open Database

Information card for entry 1548293

Preview

Coordinates	1548293.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C53 H45 B3 F20 N4 O2
Calculated formula	C53 H45 B3 F20 N4 O2
SMILES	[B](B1OC(C(O1)(C)C)(C)C)([n]1ccc(N(C)C)cc1)(=C1N(C)C(C)=C(N1C)C)c1c(cc(cc1C)C)C.[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
Title of publication	Addition of dihydrogen to a borylborenium center.
Authors of publication	Zheng, Junhao; Li, Zhen Hua; Wang, Huadong
Journal of publication	Chemical science
Year of publication	2018
Journal volume	9
Journal issue	6
Pages of publication	1433 - 1438
a	8.281 ± 0.002 Å
b	27.653 ± 0.007 Å
c	23.173 ± 0.006 Å
α	90°
β	91.817 ± 0.004°
γ	90°
Cell volume	5304 ± 2 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1993
Residual factor for significantly intense reflections	0.0845
Weighted residual factors for significantly intense reflections	0.2217
Weighted residual factors for all reflections included in the refinement	0.3035
Goodness-of-fit parameter for all reflections included in the refinement	1.005
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
228729 (current)	2019-11-17	cif/ Updating files of 1548293 Original log message: Adding full bibliography for 1548293.cif.	1548293.cif
203745	2017-11-29	cif/ Adding structures of 1548293 via cif-deposit CGI script.	1548293.cif