Crystallography Open Database

Information card for entry 4124391

Preview

Coordinates	4124391.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H31 P Zr
Calculated formula	C19 H31 P Zr
SMILES	[Zr]12345678(P(C(C)(C)C)C(C)(C)C)(C)([cH]9[cH]4[cH]3[cH]2[cH]19)[cH]1[cH]5[cH]6[cH]7[cH]81
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	10.4994 ± 0.0001 Å
b	15.5597 ± 0.0003 Å
c	12.442 ± 0.0002 Å
α	90°
β	108.667 ± 0.001°
γ	90°
Cell volume	1925.69 ± 0.05 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0357
Residual factor for significantly intense reflections	0.0313
Weighted residual factors for significantly intense reflections	0.074
Weighted residual factors for all reflections included in the refinement	0.0775
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	4124391.cif
154279	2015-09-04	cif/ Adding structures of 4124389, 4124390, 4124391, 4124392, 4124393, 4124394, 4124395, 4124396, 4124397, 4124398, 4124399 via cif-deposit CGI script.	4124391.cif