Crystallography Open Database

Information card for entry 4087173

Preview

Coordinates	4087173.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(C(=C(c2c(C)[n]3[B@](C(=C(c3c(C)[n]12)c1ccccc1)c1ccccc1)(c1ccccc1)Cl)c1ccccc1)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	6.22 ± 0.0002 Å
b	18.284 ± 0.0004 Å
c	16.287 ± 0.0005 Å
α	90 ± 0.0015°
β	96.712 ± 0.0013°
γ	90 ± 0.0015°
Cell volume	1839.57 ± 0.09 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0747
Residual factor for significantly intense reflections	0.0571
Weighted residual factors for significantly intense reflections	0.1554
Weighted residual factors for all reflections included in the refinement	0.1836
Goodness-of-fit parameter for all reflections included in the refinement	1.217
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
194105 (current)	2017-03-09	cif/ Adding structures of 4087166, 4087167, 4087168, 4087169, 4087170, 4087171, 4087172, 4087173, 4087174 via cif-deposit CGI script.	4087173.cif