Crystallography Open Database

Information card for entry 4107736

Preview

Coordinates	4107736.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	HEYDUK03
Formula	C36 H61 N2 O2
Calculated formula	C36 H61 N2 O2
SMILES	c1(c(cc(cc1C(C)(C)C)C(C)(C)C)NC(C)(C)C)O.C1(=O)[C](C=C(C=C1C(C)(C)C)C(C)(C)C)NC(C)(C)C
Title of publication	Isolation and Characterization of a Neutral Imino-semiquinone Radical
Authors of publication	Shawn M. Carter; Allyson Sia; Michael J. Shaw; Alan F. Heyduk
Journal of publication	Journal of the American Chemical Society
Year of publication	2008
Journal volume	130
Pages of publication	5838 - 5839
a	10.2268 ± 0.0009 Å
b	10.6062 ± 0.0009 Å
c	32.651 ± 0.003 Å
α	90°
β	96.251 ± 0.004°
γ	90°
Cell volume	3520.5 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
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	0.0466
Residual factor for significantly intense reflections	0.042
Weighted residual factors for significantly intense reflections	0.1032
Weighted residual factors for all reflections included in the refinement	0.1064
Goodness-of-fit parameter for all reflections included in the refinement	1.044
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
204147 (current)	2017-12-11	cif/ Correcting the '_space_group.centring_type' data item enumeration values with the help of the cif_fix_values script from the cod-tools package revision 5887.	4107736.cif
178823	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 4/10/77.	4107736.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4107736.cif
55885	2012-05-07	cif/ Adding structures of 4107736 via cif-deposit CGI script.	4107736.cif