Crystallography Open Database

Information card for entry 4121335

Preview

Coordinates	4121335.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H82 Cl8 N2 O2
Calculated formula	C56 H82 Cl8 N2 O2
Title of publication	Bottleable (Amino)(Carboxy) Radicals Derived from Cyclic (Alkyl)(Amino) Carbenes
Authors of publication	Janell K. Mahoney; David Martin; Curtis E. Moore; Arnold L. Rheingold; Guy Bertrand
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	18766 - 18769
a	14.936 ± 0.008 Å
b	11.904 ± 0.008 Å
c	34.07 ± 0.02 Å
α	90°
β	96.695 ± 0.014°
γ	90°
Cell volume	6016 ± 6 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
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	0.1869
Residual factor for significantly intense reflections	0.122
Weighted residual factors for significantly intense reflections	0.3416
Weighted residual factors for all reflections included in the refinement	0.3818
Goodness-of-fit parameter for all reflections included in the refinement	1.31
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Diffraction radiation X-ray symbol	K-L~3~
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179015 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/13.	4121335.cif
107539	2014-03-20	cif/ Adding structures of 4121335 via cif-deposit CGI script.	4121335.cif