Crystallography Open Database

Information card for entry 1503816

Preview

Coordinates	1503816.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46.75 H46.5 N2 O3.25
Calculated formula	C46.75 H46.62 N2 O3.25
SMILES	O=C(NC1CC([N](=O)C(C)(C)C1)(C)C)c1ccc(C(=C2c3ccccc3c3ccccc23)C2c3ccccc3c3ccccc23)cc1.O=C(C)C.O=C(C)C
Title of publication	Synthesis of a BDPA-TEMPO biradical.
Authors of publication	Dane, Eric L.; Maly, Thorsten; Debelouchina, Galia T.; Griffin, Robert G.; Swager, Timothy M.
Journal of publication	Organic letters
Year of publication	2009
Journal volume	11
Journal issue	9
Pages of publication	1871 - 1874
a	33.5318 ± 0.0007 Å
b	19.5054 ± 0.0004 Å
c	11.6487 ± 0.0003 Å
α	90°
β	95.141 ± 0.001°
γ	90°
Cell volume	7588.2 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0403
Residual factor for significantly intense reflections	0.0365
Weighted residual factors for significantly intense reflections	0.0879
Weighted residual factors for all reflections included in the refinement	0.0908
Goodness-of-fit parameter for all reflections included in the refinement	1.02
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1503816.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503816.cif
39106	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1503816 via cif-deposit CGI script.	1503816.cif