Crystallography Open Database

Information card for entry 1509131

Preview

Coordinates	1509131.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H21 F6 O P
Calculated formula	C12 H21 F6 O P
SMILES	[O+]12C3(CC[C@H]1CC[C@H]2CC3)CCC.[P](F)(F)(F)(F)(F)[F-]
Title of publication	Extreme oxatriquinanes and a record C-O bond length.
Authors of publication	Gunbas, Gorkem; Hafezi, Nema; Sheppard, William L; Olmstead, Marilyn M; Stoyanova, Irini V; Tham, Fook S; Meyer, Matthew P; Mascal, Mark
Journal of publication	Nature chemistry
Year of publication	2012
Journal volume	4
Journal issue	12
Pages of publication	1018 - 1023
a	8.4923 ± 0.0003 Å
b	14.1476 ± 0.0005 Å
c	12.0094 ± 0.0004 Å
α	90°
β	97.677 ± 0.002°
γ	90°
Cell volume	1429.94 ± 0.09 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0474
Residual factor for significantly intense reflections	0.0424
Weighted residual factors for significantly intense reflections	0.1272
Weighted residual factors for all reflections included in the refinement	0.1311
Goodness-of-fit parameter for all reflections included in the refinement	1.058
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1509131.cif
80937	2013-04-11	cif/ Adding structures of 1509131 via cif-deposit CGI script.	1509131.cif