Crystallography Open Database

Information card for entry 4113903

Preview

Coordinates	4113903.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	2.Et2O
Formula	C42 H38 Au2 Br2 O P2
Calculated formula	C42 H38 Au2 Br2 O P2
SMILES	[Au](Br)[P](c1c2ccccc2c([P]([Au]Br)(c2ccccc2)c2ccccc2)c2ccccc12)(c1ccccc1)c1ccccc1.O(CC)CC
Title of publication	First Examples of AuI-X-AgI Halonium Cations (X = Cl and Br)
Authors of publication	Ke Zhang; Janardhana Prabhavathy; John H. K. Yip; Lip Lin Koh; Geok Kheng Tan; Jagadese J. Vittal
Journal of publication	Journal of the American Chemical Society
Year of publication	2003
Journal volume	125
Pages of publication	8452 - 8453
a	13.7116 ± 0.0008 Å
b	17.2149 ± 0.001 Å
c	17.5732 ± 0.001 Å
α	90°
β	104.468 ± 0.001°
γ	90°
Cell volume	4016.5 ± 0.4 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 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	0.0625
Residual factor for significantly intense reflections	0.0444
Weighted residual factors for significantly intense reflections	0.1043
Weighted residual factors for all reflections included in the refinement	0.1094
Goodness-of-fit parameter for all reflections included in the refinement	1.004
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
178910 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/39.	4113903.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4113903.cif
67178	2012-09-19	cif/ Adding structures of 4113903 via cif-deposit CGI script.	4113903.cif