Crystallography Open Database

Information card for entry 7112246

Preview

Coordinates	7112246.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H35 Cl Cu N5
Calculated formula	C22 H35 Cl Cu N5
SMILES	[Cu](Cl)=C1N(c2c(cc(cc2C)C)C)C=CN1CCN(C)C(=N\C(C)C)\NC(C)C
Title of publication	Synthesis of a guanidine NHC complex and its application in borylation reactions
Authors of publication	Chia-Cheng Tai; Ming-Shiuan Yu; Yi-Lin Chen; Wen-Hang Chuang; Ting-Hua Lin; Glenn P. A. Yap; Tiow-Gan Ong
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	4344
a	9.4056 ± 0.0001 Å
b	10.6321 ± 0.0002 Å
c	12.2114 ± 0.0002 Å
α	89.467 ± 0.001°
β	81.914 ± 0.001°
γ	84.451 ± 0.001°
Cell volume	1203.34 ± 0.03 Å³
Cell temperature	100.15 K
Ambient diffraction temperature	100.15 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0234
Residual factor for significantly intense reflections	0.0223
Weighted residual factors for significantly intense reflections	0.0623
Weighted residual factors for all reflections included in the refinement	0.0631
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
180236 (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 7/11/22.	7112246.cif
126140	2014-11-01	cif/7/ (saulius@kolibris) Adding DOI prefixes to 64 COD entries.	7112246.cif
108972	2014-04-07	cif/ Adding structures of 7112245, 7112246 via cif-deposit CGI script.	7112246.cif