Crystallography Open Database

Information card for entry 4121184

Preview

Coordinates	4121184.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C53 H87 N5 P2
Calculated formula	C53 H87 N5 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	9.4039 ± 0.0005 Å
b	15.7033 ± 0.0008 Å
c	19.3399 ± 0.001 Å
α	70.5365 ± 0.0015°
β	82.3034 ± 0.0017°
γ	88.2449 ± 0.0018°
Cell volume	2668.2 ± 0.2 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1015
Residual factor for significantly intense reflections	0.0605
Weighted residual factors for significantly intense reflections	0.1547
Weighted residual factors for all reflections included in the refinement	0.2297
Goodness-of-fit parameter for all reflections included in the refinement	1.363
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
179013 (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 4/12/11.	4121184.cif
107361	2014-03-18	cif/ Adding structures of 4121184 via cif-deposit CGI script.	4121184.cif