Crystallography Open Database

Information card for entry 4121334

Preview

Coordinates	4121334.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H40 N O
Calculated formula	C30 H40 N O
SMILES	O=C(C1N(C(CC21CCCCC2)(C)C)c1c(cccc1C(C)C)C(C)C)c1ccccc1
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	12.4627 ± 0.0012 Å
b	14.7071 ± 0.0018 Å
c	27.878 ± 0.003 Å
α	90°
β	95.428 ± 0.005°
γ	90°
Cell volume	5086.9 ± 1 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.0853
Residual factor for significantly intense reflections	0.0477
Weighted residual factors for significantly intense reflections	0.0944
Weighted residual factors for all reflections included in the refinement	0.1086
Goodness-of-fit parameter for all reflections included in the refinement	1.007
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	No
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.	4121334.cif
107538	2014-03-20	cif/ Adding structures of 4121334 via cif-deposit CGI script.	4121334.cif