Crystallography Open Database

Information card for entry 7128945

Preview

Coordinates	7128945.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H13 B2 N
Calculated formula	C12 H13 B2 N
SMILES	[n+]12C3(c4ccccc4c1cccc2)[BH2]1[BH2]3[H]1
Title of publication	Formation of an air-stable diborane <i>via</i> a stepwise BH<sub>3</sub> addition of pyrido[1,2-<i>a</i>]isoindole with H<sub>2</sub> evolution.
Authors of publication	Dong, Jiaqi; Zhang, Lutao; Tan, Dehui; Wu, Jianfeng; Wang, Nan; Mellerup, Soren K.; Wang, Suning; Yang, Deng-Tao
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2021
Journal volume	57
Journal issue	77
Pages of publication	9882 - 9885
a	6.995 ± 0.005 Å
b	8.942 ± 0.006 Å
c	9.23 ± 0.006 Å
α	69.122 ± 0.005°
β	89.652 ± 0.006°
γ	83.064 ± 0.006°
Cell volume	535.1 ± 0.6 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	179.98 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0964
Residual factor for significantly intense reflections	0.0562
Weighted residual factors for significantly intense reflections	0.1147
Weighted residual factors for all reflections included in the refinement	0.1351
Goodness-of-fit parameter for all reflections included in the refinement	1.075
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
269627 (current)	2021-10-06	cif/ Updating files of 7128945 Original log message: Adding full bibliography for 7128945.cif.	7128945.cif
269059	2021-09-10	cif/ Adding structures of 7128945 via cif-deposit CGI script.	7128945.cif