Crystallography Open Database

Information card for entry 4108612

Preview

Coordinates	4108612.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H24 N2 O2
Calculated formula	C26 H24 N2 O2
SMILES	c12ccccc2CCc2c([C@@H]1[C@@H]1c3c(CCc4c1nc(o4)C)cccc3)nc(o2)C
Title of publication	N-Heterocyclic Superelectrophiles and Evidence for Single Electron Transfer Chemistry
Authors of publication	Kiran Kumar Solingapuram Sai; Matthew J. Tokarz; Andrew P. Malunchuk; Chong Zheng; Thomas M. Gilbert; Douglas A. Klumpp
Journal of publication	Journal of the American Chemical Society
Year of publication	2008
Journal volume	130
Pages of publication	14388 - 14389
a	8.3693 ± 0.0004 Å
b	8.3693 ± 0.0004 Å
c	28.955 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	2028.2 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	92
Hermann-Mauguin space group symbol	P 41 21 2
Hall space group symbol	P 4abw 2nw
Residual factor for all reflections	0.0344
Residual factor for significantly intense reflections	0.0323
Weighted residual factors for significantly intense reflections	0.0762
Weighted residual factors for all reflections included in the refinement	0.0771
Goodness-of-fit parameter for all reflections included in the refinement	1.182
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178832 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/86.	4108612.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4108612.cif
56977	2012-05-16	cif/ Adding structures of 4108612 via cif-deposit CGI script.	4108612.cif