Crystallography Open Database

Information card for entry 4121333

Preview

Coordinates	4121333.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H82 Cl10 N2 O2
Calculated formula	C56 H82 Cl10 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	10.3069 ± 0.0008 Å
b	13.2296 ± 0.0011 Å
c	13.2731 ± 0.001 Å
α	108.688 ± 0.002°
β	103.093 ± 0.002°
γ	106.689 ± 0.002°
Cell volume	1537.7 ± 0.2 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0838
Residual factor for significantly intense reflections	0.0487
Weighted residual factors for significantly intense reflections	0.1063
Weighted residual factors for all reflections included in the refinement	0.1207
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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.	4121333.cif
107537	2014-03-20	cif/ Adding structures of 4121333 via cif-deposit CGI script.	4121333.cif