Crystallography Open Database

Information card for entry 4087172

Preview

Coordinates	4087172.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H36 B2 Cl2 N2
Calculated formula	C46 H36 B2 Cl2 N2
SMILES	Cl[B@@]1([n]2c(C(=C1c1ccccc1)c1ccccc1)c([n]1c(c2C)C(=C(c2ccccc2)[B@@]1(Cl)c1ccccc1)c1ccccc1)C)c1ccccc1.Cl[B@]1([n]2c(C(=C1c1ccccc1)c1ccccc1)c([n]1c(c2C)C(=C(c2ccccc2)[B@]1(Cl)c1ccccc1)c1ccccc1)C)c1ccccc1
Title of publication	Zirconocene-Based Methods for the Preparation of BN-Indenes: Application to the Synthesis of 1,5-Dibora-4a,8a-diaza-1,2,3,5,6,7-hexaaryl-4,8-dimethyl-s-indacenes
Authors of publication	Morgan, Matthew M.; Patrick, Evan A.; Rautiainen, J. Mikko; Tuononen, Heikki M.; Piers, Warren E.; Spasyuk, Denis M.
Journal of publication	Organometallics
Year of publication	2017
a	14.4818 ± 0.0003 Å
b	14.8376 ± 0.0003 Å
c	15.0664 ± 0.0005 Å
α	112.965 ± 0.001°
β	113.358 ± 0.001°
γ	100.989 ± 0.001°
Cell volume	2497.76 ± 0.12 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0373
Residual factor for significantly intense reflections	0.0345
Weighted residual factors for significantly intense reflections	0.0996
Weighted residual factors for all reflections included in the refinement	0.102
Goodness-of-fit parameter for all reflections included in the refinement	1.067
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
258458 (current)	2020-10-19	cif/4 Fixing Z values and formulae	4087172.cif
194105	2017-03-09	cif/ Adding structures of 4087166, 4087167, 4087168, 4087169, 4087170, 4087171, 4087172, 4087173, 4087174 via cif-deposit CGI script.	4087172.cif