Crystallography Open Database

Information card for entry 4113902

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Structure parameters

Common name	1.0.5Et2O
Formula	C40 H33 Au2 Cl2 O0.5 P2
Calculated formula	C40 H33 Au2 Cl2 O0.5 P2
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	13.6932 ± 0.0001 Å
b	17.2175 ± 0.0003 Å
c	17.4876 ± 0.0004 Å
α	90°
β	104.717 ± 0.001°
γ	90°
Cell volume	3987.66 ± 0.12 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	0.0615
Residual factor for significantly intense reflections	0.0359
Weighted residual factors for significantly intense reflections	0.0762
Weighted residual factors for all reflections included in the refinement	0.0808
Goodness-of-fit parameter for all reflections included in the refinement	1.195
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
301833 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure.	4113902.cif
176467	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4113902.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4113902.cif
67177	2012-09-19	cif/ Adding structures of 4113902 via cif-deposit CGI script.	4113902.cif