Crystallography Open Database

Information card for entry 4107317

Preview

Coordinates	4107317.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H39 Au Cl N2 P S
Calculated formula	C45 H39 Au Cl N2 P S
SMILES	[Au](Cl)[P]1(C2=C3CCCC3=C1C(c1nc(=C(c3sc(C(=c4nc(C2(C)C)cc4)c2ccccc2)cc3)c2ccccc2)cc1)(C)C)c1ccccc1
Title of publication	Syntheses, Structures, and Coordination Chemistry of Phosphole-Containing Hybrid Calixphyrins: Promising Macrocyclic P,N2,X-Mixed Donor Ligands for Designing Reactive Transition-Metal Complexes
Authors of publication	Yoshihiro Matano; Tooru Miyajima; Noriaki Ochi; Takashi Nakabuchi; Motoo Shiro; Yoshihide Nakao; Shigeyoshi Sakaki; Hiroshi Imahori
Journal of publication	Journal of the American Chemical Society
Year of publication	2008
Journal volume	130
Pages of publication	990 - 1002
a	14.7171 ± 0.0016 Å
b	12.7237 ± 0.0013 Å
c	20.121 ± 0.002 Å
α	90°
β	96.749 ± 0.002°
γ	90°
Cell volume	3741.7 ± 0.7 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0368
Residual factor for significantly intense reflections	0.0306
Weighted residual factors for significantly intense reflections	0.0622
Weighted residual factors for all reflections included in the refinement	0.0646
Goodness-of-fit parameter for all reflections included in the refinement	1.044
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178819 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/73.	4107317.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4107317.cif
54982	2012-05-02	cif/ Adding structures of 4107317 via cif-deposit CGI script.	4107317.cif