Crystallography Open Database

Information card for entry 4087168

Preview

Coordinates	4087168.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H19 B Cl N
Calculated formula	C25 H19 B Cl N
SMILES	Cl[B]1([n]2ccccc2C(=C1c1ccccc1)c1ccccc1)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	7.5793 ± 0.0005 Å
b	20.7341 ± 0.0011 Å
c	12.3247 ± 0.0005 Å
α	90°
β	94.596 ± 0.004°
γ	90°
Cell volume	1930.6 ± 0.18 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0671
Residual factor for significantly intense reflections	0.0478
Weighted residual factors for significantly intense reflections	0.1164
Weighted residual factors for all reflections included in the refinement	0.1269
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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
194105 (current)	2017-03-09	cif/ Adding structures of 4087166, 4087167, 4087168, 4087169, 4087170, 4087171, 4087172, 4087173, 4087174 via cif-deposit CGI script.	4087168.cif