Crystallography Open Database

Information card for entry 4033111

Preview

Coordinates	4033111.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H12 B N O2
Calculated formula	C12 H12 B N O2
Title of publication	Friedel-Crafts Acylation Reactions of BN-Substituted Arenes.
Authors of publication	Zhang, Ying; Sun, Feiye; Dan, Wenyan; Fang, Xiangdong
Journal of publication	The Journal of organic chemistry
Year of publication	2017
Journal volume	82
Journal issue	23
Pages of publication	12877 - 12887
a	17.066 ± 0.003 Å
b	12.178 ± 0.002 Å
c	16.125 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	3351.3 ± 1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	56
Hermann-Mauguin space group symbol	P c c n
Hall space group symbol	-P 2ab 2ac
Residual factor for all reflections	0.0809
Residual factor for significantly intense reflections	0.0686
Weighted residual factors for significantly intense reflections	0.1909
Weighted residual factors for all reflections included in the refinement	0.2038
Goodness-of-fit parameter for all reflections included in the refinement	1.065
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
204834 (current)	2018-01-06	cif/ Updating files of 4033111, 4033112, 4033113, 4033114, 4033115, 4033116, 4033117, 4033118, 4033119 Original log message: Adding full bibliography for 4033111--4033119.cif.	4033111.cif
203012	2017-11-10	cif/ Adding structures of 4033111 via cif-deposit CGI script.	4033111.cif