Crystallography Open Database

Information card for entry 4121182

Preview

Coordinates	4121182.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C57.5 H78 Cl N3 P2
Calculated formula	C57.5 H78 Cl N3 P2
Title of publication	Direct Arylations for Study of the Air-Stable P-Heterocyclic Biradical: From Wide Electronic Tuning to Characterization of the Localized Radicalic Electrons
Authors of publication	Shigekazu Ito; Yasuhiro Ueta; Trang Thi Thu Ngo; Makoto Kobayashi; Daisuke Hashizume; Jun-ichi Nishida; Yoshiro Yamashita; Koichi Mikami
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	17610 - 17616
a	26.9518 ± 0.0012 Å
b	21.0329 ± 0.0008 Å
c	19.4833 ± 0.0006 Å
α	90°
β	101.37 ± 0.0013°
γ	90°
Cell volume	10827.8 ± 0.7 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 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	0.0888
Residual factor for significantly intense reflections	0.0599
Weighted residual factors for significantly intense reflections	0.1652
Weighted residual factors for all reflections included in the refinement	0.1932
Goodness-of-fit parameter for all reflections included in the refinement	1.191
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4121182.cif
107359	2014-03-18	cif/ Adding structures of 4121182 via cif-deposit CGI script.	4121182.cif