Crystallography Open Database

Information card for entry 4124392

Preview

Coordinates	4124392.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H23 N Zr
Calculated formula	C23 H23 N Zr
SMILES	[Zr]12345678(N(c9ccccc9)c9ccccc9)([cH]9[cH]1[cH]2[cH]3[cH]49)([cH]1[cH]8[cH]7[cH]6[cH]51)C
Title of publication	Phosphido- and Amidozirconocene Cation-Based Frustrated Lewis Pair Chemistry.
Authors of publication	Normand, Adrien T.; Daniliuc, Constantin G.; Wibbeling, Birgit; Kehr, Gerald; Le Gendre, Pierre; Erker, Gerhard
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Pages of publication	150811081316009
a	8.4526 ± 0.0002 Å
b	17.7543 ± 0.0005 Å
c	12.2784 ± 0.0003 Å
α	90°
β	94.709 ± 0.001°
γ	90°
Cell volume	1836.4 ± 0.08 Å³
Cell temperature	104 ± 2 K
Ambient diffraction temperature	104 ± 2 K
Number of distinct elements	4
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	0.0283
Residual factor for significantly intense reflections	0.0208
Weighted residual factors for significantly intense reflections	0.0486
Weighted residual factors for all reflections included in the refinement	0.0516
Goodness-of-fit parameter for all reflections included in the refinement	1.067
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
154279 (current)	2015-09-04	cif/ Adding structures of 4124389, 4124390, 4124391, 4124392, 4124393, 4124394, 4124395, 4124396, 4124397, 4124398, 4124399 via cif-deposit CGI script.	4124392.cif