Crystallography Open Database

Information card for entry 7114664

Preview

Coordinates	7114664.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H20 Cl2
Calculated formula	C30 H20 Cl2
SMILES	Clc1ccc(c2c(cc(c(c2)c2ccccc2)c2ccccc2)c2ccc(Cl)cc2)cc1
Title of publication	Ti(OiPr)4/nBuLi: an attractive reagent system for [2+2+2] cyclotrimerisation reactions
Authors of publication	Rassadin, V. A.; Nicolas, E.; Six, Y.
Journal of publication	Chemical Communications (Cambridge, United Kingdom)
Year of publication	2014
Journal volume	50
Journal issue	57
Pages of publication	7666 - 7669
a	9.1872 ± 0.0004 Å
b	10.0783 ± 0.0004 Å
c	13.0004 ± 0.0005 Å
α	78.139 ± 0.0019°
β	73.1711 ± 0.0016°
γ	87.3815 ± 0.0017°
Cell volume	1127.45 ± 0.08 Å³
Cell temperature	150 ± 0.1 K
Ambient diffraction temperature	150 ± 0.1 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.051
Residual factor for significantly intense reflections	0.0442
Weighted residual factors for significantly intense reflections	0.1246
Weighted residual factors for all reflections included in the refinement	0.1312
Goodness-of-fit parameter for all reflections included in the refinement	1.055
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
211018 (current)	2018-09-15	cif/7/11/46/ Updating bibliography in entry 7114664.	7114664.cif
180260	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 7/11/46.	7114664.cif
117967	2014-06-23	cif/ Adding structures of 7114664 via cif-deposit CGI script.	7114664.cif