Crystallography Open Database

Information card for entry 4121332

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Structure parameters

Formula	C30 H41 Cl N O1.5
Calculated formula	C30 H41 Cl N O1.5
SMILES	[Cl-].O=C(C1=[N+](C(CC21CCCCC2)(C)C)c1c(cccc1C(C)C)C(C)C)c1ccccc1.O
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	9.8938 ± 0.0011 Å
b	11.3371 ± 0.0013 Å
c	24.318 ± 0.003 Å
α	86.787 ± 0.007°
β	83.279 ± 0.006°
γ	80.303 ± 0.006°
Cell volume	2668.4 ± 0.5 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	0.0623
Residual factor for significantly intense reflections	0.0415
Weighted residual factors for significantly intense reflections	0.0879
Weighted residual factors for all reflections included in the refinement	0.0986
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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
301834 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure.	4121332.cif
176467	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4121332.cif
107536	2014-03-20	cif/ Adding structures of 4121332 via cif-deposit CGI script.	4121332.cif