Crystallography Open Database

Information card for entry 4121400

Preview

Coordinates	4121400.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H76 N4 O6 P2
Calculated formula	C54 H76 N4 O6 P2
SMILES	[O-]P(=O)(c1n(cc[n+]1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)P(=O)(c1n(cc[n+]1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)[O-].O.O
Title of publication	Splitting Molecular Oxygen en Route to a Stable Molecule Containing Diphosphorus Tetroxide
Authors of publication	Yuzhong Wang; Yaoming Xie; Pingrong Wei; Henry F. Schaefer; Paul von R. Schleyer; Gregory H. Robinson
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	19139 - 19142
a	12.9724 ± 0.0008 Å
b	14.6285 ± 0.0009 Å
c	14.8116 ± 0.0009 Å
α	90°
β	102.335 ± 0.001°
γ	90°
Cell volume	2745.9 ± 0.3 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 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	0.0868
Residual factor for significantly intense reflections	0.0507
Weighted residual factors for significantly intense reflections	0.1236
Weighted residual factors for all reflections included in the refinement	0.1474
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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
179016 (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 4/12/14.	4121400.cif
107608	2014-03-20	cif/ Adding structures of 4121400 via cif-deposit CGI script.	4121400.cif