Crystallography Open Database

Information card for entry 7112893

Preview

Coordinates	7112893.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H20 N4
Calculated formula	C26 H20 N4
SMILES	N#CC1([C@H](C(=C([C@@H](c2ccccc2)C1(C#N)C#N)CC=C)C)c1ccccc1)C#N.N#CC1([C@@H](C(=C([C@H](c2ccccc2)C1(C#N)C#N)CC=C)C)c1ccccc1)C#N
Title of publication	Reactivity of alkynylzirconates towards allyl bromides: selective formation of β-allyl-zirconacyclopentadienes.
Authors of publication	Yan, Xiaoyu; Zhou, Yiqing; Xi, Chanjuan
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2010
Journal volume	46
Journal issue	41
Pages of publication	7801 - 7803
a	11.132 ± 0.002 Å
b	9.6628 ± 0.0019 Å
c	20.142 ± 0.004 Å
α	90°
β	92.96 ± 0.03°
γ	90°
Cell volume	2163.7 ± 0.7 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	3
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	0.1343
Residual factor for significantly intense reflections	0.1249
Weighted residual factors for significantly intense reflections	0.3168
Weighted residual factors for all reflections included in the refinement	0.3267
Goodness-of-fit parameter for all reflections included in the refinement	1.171
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
180242 (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 7/11/28.	7112893.cif
112144	2014-04-30	cif/ Adding structures of 7112893 via cif-deposit CGI script.	7112893.cif