Crystallography Open Database

Information card for entry 4121691

Preview

Coordinates	4121691.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H56 Al F36 N4 O4 P4
Calculated formula	C40 H56 Al F36 N4 O4 P4
Title of publication	Two stable phosphorus-containing four-membered ring radical cations with inverse spin density distributions.
Authors of publication	Su, Yuanting; Zheng, Xin; Wang, Xingyong; Zhang, Xuan; Sui, Yunxia; Wang, Xinping
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Journal volume	136
Journal issue	17
Pages of publication	6251 - 6254
a	11.342 ± 0.002 Å
b	15.121 ± 0.003 Å
c	19.848 ± 0.004 Å
α	108.347 ± 0.003°
β	94.619 ± 0.003°
γ	104.58 ± 0.003°
Cell volume	3079.2 ± 1 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1063
Residual factor for significantly intense reflections	0.0757
Weighted residual factors for significantly intense reflections	0.2107
Weighted residual factors for all reflections included in the refinement	0.2502
Goodness-of-fit parameter for all reflections included in the refinement	0.974
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4121691.cif
112745	2014-05-04	cif/ Updating files of 4121688, 4121689, 4121690, 4121691 Original log message: Adding full bibliography for 4121688--4121691.cif.	4121691.cif
109597	2014-04-17	cif/ Adding structures of 4121691 via cif-deposit CGI script.	4121691.cif