Crystallography Open Database

Information card for entry 4068987

Preview

Coordinates	4068987.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H14 N2
Calculated formula	C18 H14 N2
SMILES	c1(ccc(cc1)C=C=C)/N=N/c1ccc(cc1)C=C=C
Title of publication	Synthesis and Characterization of Conjugated Diallenes and Their Binuclear Ruthenium η3-Allyl Complexes
Authors of publication	Xia, Jian-Long; Wu, Xianghua; Lu, Yinghui; Chen, Gang; Jin, Shan; Yu, Guang-ao; Liu, Sheng Hua
Journal of publication	Organometallics
Year of publication	2009
Journal volume	28
Journal issue	9
Pages of publication	2701
a	7.2305 ± 0.0003 Å
b	6.3734 ± 0.0003 Å
c	15.1771 ± 0.0007 Å
α	90°
β	90.956 ± 0.003°
γ	90°
Cell volume	699.31 ± 0.05 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	3
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	0.0793
Residual factor for significantly intense reflections	0.0498
Weighted residual factors for significantly intense reflections	0.1131
Weighted residual factors for all reflections included in the refinement	0.122
Goodness-of-fit parameter for all reflections included in the refinement	0.91
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
264242 (current)	2021-04-16	cif/4 Fixing some Z values and formulae	4068987.cif
178579	2016-03-21	cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/89.	4068987.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4068987.cif
40077	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4068987 via cif-deposit CGI script.	4068987.cif