Crystallography Open Database

Information card for entry 7121447

Preview

Coordinates	7121447.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H48 B F15 N3 O
Calculated formula	C50 H48 B F15 N3 O
Title of publication	An air-stable N-heterocyclic carbene iminoxyl borate radical zwitterion.
Authors of publication	Kim, Youngsuk; Lee, Eunsung
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2018
Journal volume	54
Journal issue	50
Pages of publication	6824 - 6827
a	14.812 ± 0.003 Å
b	20.438 ± 0.004 Å
c	15.737 ± 0.003 Å
α	90°
β	94.18 ± 0.03°
γ	90°
Cell volume	4751.4 ± 1.6 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0671
Residual factor for significantly intense reflections	0.0558
Weighted residual factors for significantly intense reflections	0.1699
Weighted residual factors for all reflections included in the refinement	0.1788
Goodness-of-fit parameter for all reflections included in the refinement	1.087
Diffraction radiation wavelength	0.7 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
228316 (current)	2019-11-17	cif/ Updating files of 7121447, 7121448 Original log message: Adding full bibliography for 7121447--7121448.cif.	7121447.cif
207132	2018-03-28	cif/ Adding structures of 7121447, 7121448 via cif-deposit CGI script.	7121447.cif