Crystallography Open Database

Information card for entry 4121185

Preview

Coordinates	4121185.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H68 P2
Calculated formula	C50 H68 P2
SMILES	[C]1(c2c(cc(cc2C(C)(C)C)C(C)(C)C)C(C)(C)C)P(c2ccccc2)[C](c2c(cc(cc2C(C)(C)C)C(C)(C)C)C(C)(C)C)P1c1ccccc1
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	8.6852 ± 0.0001 Å
b	11.6707 ± 0.0002 Å
c	11.6814 ± 0.0001 Å
α	67.538 ± 0.0007°
β	89.0645 ± 0.0007°
γ	84.039 ± 0.0001°
Cell volume	1087.96 ± 0.02 Å³
Cell temperature	90 K
Ambient diffraction temperature	90 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0492
Residual factor for significantly intense reflections	0.0338
Weighted residual factors for significantly intense reflections	0.1036
Weighted residual factors for all reflections included in the refinement	0.1131
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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
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.	4121185.cif
107362	2014-03-18	cif/ Adding structures of 4121185 via cif-deposit CGI script.	4121185.cif