Crystallography Open Database

Information card for entry 7117047

Preview

Coordinates	7117047.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H67 N O2 Zr
Calculated formula	C48 H67 N O2 Zr
Title of publication	Zirconium catalysed intermolecular hydroamination reactions of secondary amines with alkynes
Authors of publication	Qiu Sun; Yaorong Wang; Dan Yuan; Yingming Yao; Qi Shen
Journal of publication	Chem.Commun.
Year of publication	2015
Journal volume	51
Pages of publication	7633
a	11.2139 ± 0.0005 Å
b	17.371 ± 0.0006 Å
c	23.2242 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	4524 ± 0.3 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0582
Residual factor for significantly intense reflections	0.0469
Weighted residual factors for significantly intense reflections	0.1097
Weighted residual factors for all reflections included in the refinement	0.1162
Goodness-of-fit parameter for all reflections included in the refinement	1.048
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
180284 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/70.	7117047.cif
135340	2015-04-23	cif/ Adding structures of 7117047 via cif-deposit CGI script.	7117047.cif