Crystallography Open Database

Information card for entry 1503149

Preview

Coordinates	1503149.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H68 N6 O8
Calculated formula	C42 H68 N6 O8
SMILES	O(c1nc(OC2CC([N](=O)C(C2)(C)C)(C)C)c(OC2CC([N](=O)C(C2)(C)C)(C)C)c(c1OC1CC([N](=O)C(C1)(C)C)(C)C)C#N)C1CC([N](=O)C(C1)(C)C)(C)C
Title of publication	Synthesis of polynitroxides based on nucleophilic aromatic substitution.
Authors of publication	Zeika, Olaf; Li, Yongjun; Jockusch, Steffen; Parkin, Gerard; Sattler, Aaron; Sattler, Wesley; Turro, Nicholas J.
Journal of publication	Organic letters
Year of publication	2010
Journal volume	12
Journal issue	16
Pages of publication	3696 - 3699
a	28.068 ± 0.002 Å
b	11.6716 ± 0.001 Å
c	16.1222 ± 0.0014 Å
α	90°
β	124.007 ± 0.001°
γ	90°
Cell volume	4378.3 ± 0.6 Å³
Cell temperature	125 ± 2 K
Ambient diffraction temperature	125 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0558
Residual factor for significantly intense reflections	0.0412
Weighted residual factors for significantly intense reflections	0.1046
Weighted residual factors for all reflections included in the refinement	0.1145
Goodness-of-fit parameter for all reflections included in the refinement	1.018
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1503149.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503149.cif
37041	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1503146, 1503147, 1503148, 1503149 via cif-deposit CGI script.	1503149.cif