Crystallography Open Database

Information card for entry 7121753

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Structure parameters

Formula	C23 H31 B F4 N2
Calculated formula	C23 H31 B F4 N2
Title of publication	Ring-expanded N-heterocyclic carbenes as ligands in iron-catalysed cross-coupling reactions of arylmagnesium reagents and aryl chlorides.
Authors of publication	Teng, Qiaoqiao; Wu, Wenqin; Duong, Hung A.; Huynh, Han Vinh
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2018
Journal volume	54
Journal issue	47
Pages of publication	6044 - 6047
a	15.5061 ± 0.0006 Å
b	15.3089 ± 0.0008 Å
c	9.2595 ± 0.0004 Å
α	90°
β	90.915 ± 0.002°
γ	90°
Cell volume	2197.75 ± 0.17 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.0829
Residual factor for significantly intense reflections	0.0556
Weighted residual factors for significantly intense reflections	0.1259
Weighted residual factors for all reflections included in the refinement	0.1375
Goodness-of-fit parameter for all reflections included in the refinement	1.064
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
301860 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/12/ Each referenced PubChem compound corresponds to the full crystal structure.	7121753.cif
228329	2019-11-17	cif/ Updating files of 7121752, 7121753, 7121754 Original log message: Adding full bibliography for 7121752--7121754.cif.	7121753.cif
207970	2018-05-25	cif/ Adding structures of 7121752, 7121753, 7121754 via cif-deposit CGI script.	7121753.cif