Crystallography Open Database

Information card for entry 4121688

Preview

Coordinates	4121688.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H54 N4 P2 Si6
Calculated formula	C18 H54 N4 P2 Si6
SMILES	C[Si](C)(N1P(N(P1N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C
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	9.1591 ± 0.0016 Å
b	15.697 ± 0.003 Å
c	12.779 ± 0.002 Å
α	90°
β	109.616 ± 0.003°
γ	90°
Cell volume	1730.6 ± 0.5 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0462
Residual factor for significantly intense reflections	0.0373
Weighted residual factors for significantly intense reflections	0.0972
Weighted residual factors for all reflections included in the refinement	0.1047
Goodness-of-fit parameter for all reflections included in the refinement	1.017
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
179018 (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 4/12/16.	4121688.cif
112745	2014-05-04	cif/ Updating files of 4121688, 4121689, 4121690, 4121691 Original log message: Adding full bibliography for 4121688--4121691.cif.	4121688.cif
109594	2014-04-17	cif/ Adding structures of 4121688 via cif-deposit CGI script.	4121688.cif