Crystallography Open Database

Information card for entry 1514426

Preview

Coordinates	1514426.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	4 in manuscript
Formula	C35 H46 Au Cl2 N3 O
Calculated formula	C35 H46 Au Cl2 N3 O
SMILES	[Au](C#CC(=O)N1CCCC1)=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C.C(Cl)Cl
Title of publication	Gold‒allenylidenes ‒ an experimental and theoretical study
Authors of publication	Hansmann, Max M.; Rominger, Frank; Hashmi, A. Stephen K.
Journal of publication	Chemical Science
Year of publication	2013
Journal volume	4
Journal issue	4
Pages of publication	1552
a	10.2357 ± 0.0003 Å
b	12.3159 ± 0.0003 Å
c	28.5345 ± 0.0007 Å
α	90°
β	96.224 ± 0.002°
γ	90°
Cell volume	3575.91 ± 0.16 Å³
Cell temperature	203 ± 2 K
Ambient diffraction temperature	203 ± 2 K
Number of distinct elements	6
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	0.0451
Residual factor for significantly intense reflections	0.0343
Weighted residual factors for significantly intense reflections	0.0755
Weighted residual factors for all reflections included in the refinement	0.0797
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1514426.cif
110128	2014-04-18	cif/ Adding structures of 1514425, 1514426, 1514427 via cif-deposit CGI script.	1514426.cif