Crystallography Open Database

Information card for entry 7034470

Preview

Coordinates	7034470.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[TPP][FDNTz]
Formula	C26 H20 F N6 O4 P
Calculated formula	C26 H20 F N6 O4 P
SMILES	c1(C(F)(N(=O)=O)N(=O)=O)[n-]nnn1.c1(ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	5-(Fluorodinitromethyl)-2H-tetrazole and its tetrazolates - Preparation and Characterization of New High Energy Compounds.
Authors of publication	Haiges, Ralf; Christe, Karl O.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2015
Journal volume	44
Journal issue	22
Pages of publication	10166 - 10176
a	11.8077 ± 0.0014 Å
b	7.1276 ± 0.0008 Å
c	14.7721 ± 0.0018 Å
α	90°
β	95.585 ± 0.002°
γ	90°
Cell volume	1237.3 ± 0.3 Å³
Cell temperature	101 ± 2 K
Ambient diffraction temperature	101 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.066
Residual factor for significantly intense reflections	0.0435
Weighted residual factors for significantly intense reflections	0.0916
Weighted residual factors for all reflections included in the refinement	0.1005
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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
180050 (current)	2016-03-25	cif/7/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/03/44.	7034470.cif
138612	2015-06-07	cif/ Updating files of 7034468, 7034469, 7034470, 7034471, 7034472, 7034473, 7034474 Original log message: Adding full bibliography for 7034468--7034474.cif.	7034470.cif
134111	2015-03-19	cif/ Adding structures of 7034470, 7034471, 7034472 via cif-deposit CGI script.	7034470.cif