Crystallography Open Database

Information card for entry 4027041

Preview

Coordinates	4027041.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C69 H5 N S4
Calculated formula	C70 H5 N S4
SMILES	C123C4(c5c6c7c1c1c8c9c7c7c%10c%11c%12c%13c%14c%15c%16c%17c%18c%14c%14c%19c%20c%18c%18c%21c%22c(c2c1c(c%19c8c(c%13%14)c9%11)c%20%22)c1c4c2c5c4c(c67)c5c%10c%12c%15c6c%16c7c(c(c2c7c4c56)c%211)c%17%18)C3(C#N)c1ccccc1.C(=S)=S.C(=S)=S
Title of publication	Aerobic Oxidations of C602- in the Presence of PhCN and PhCH2CN: Oxygenation versus Dehydrogenation Reactions
Authors of publication	Hui-Lei Hou; Xiang Gao
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	2553 - 2558
a	9.9728 ± 0.0008 Å
b	13.2397 ± 0.001 Å
c	15.0024 ± 0.0011 Å
α	93.158 ± 0.001°
β	97.343 ± 0.001°
γ	104.503 ± 0.001°
Cell volume	1894.2 ± 0.3 Å³
Cell temperature	191 ± 2 K
Ambient diffraction temperature	191 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.073
Residual factor for significantly intense reflections	0.0557
Weighted residual factors for significantly intense reflections	0.1562
Weighted residual factors for all reflections included in the refinement	0.1724
Goodness-of-fit parameter for all reflections included in the refinement	1.063
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
178449 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/70.	4027041.cif
81109	2013-04-14	cif/ Adding structures of 4027041 via cif-deposit CGI script.	4027041.cif