Crystallography Open Database

Information card for entry 4087167

Preview

Coordinates	4087167.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H24 Cl N Zr
Calculated formula	C29 H24 Cl N Zr
SMILES	C1(=C(c2cccc[n]2[Zr]234567891([cH]1[cH]5[cH]4[cH]3[cH]21)([cH]1[cH]9[cH]8[cH]7[cH]61)Cl)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	14.7014 ± 0.0007 Å
b	20.2371 ± 0.0015 Å
c	7.7474 ± 0.0004 Å
α	90°
β	104.29 ± 0.004°
γ	90°
Cell volume	2233.6 ± 0.2 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	0.0422
Residual factor for significantly intense reflections	0.037
Weighted residual factors for significantly intense reflections	0.0937
Weighted residual factors for all reflections included in the refinement	0.0976
Goodness-of-fit parameter for all reflections included in the refinement	1.014
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.	4087167.cif