Crystallography Open Database

Information card for entry 1546735

Preview

Coordinates	1546735.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H14 Br F6 N2 P
Calculated formula	C12 H14 Br F6 N2 P
SMILES	BrCc1ccc(Cn2c[n+](cc2)C)cc1.[P](F)(F)(F)(F)(F)[F-]
Title of publication	Phenol-selective mass spectrometric analysis of jet fuel
Authors of publication	Zhu, Haoxuan; Janusson, Eric; Luo, Jingwei; Piers, James; Islam, Farhana; McGarvey, Bryce; Oliver, Allen Grayson; Granot, Ori; McIndoe, Jason Scott
Journal of publication	The Analyst
Year of publication	2017
a	8.3093 ± 0.0006 Å
b	10.675 ± 0.0008 Å
c	16.8309 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	1492.93 ± 0.19 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0255
Residual factor for significantly intense reflections	0.0221
Weighted residual factors for significantly intense reflections	0.0505
Weighted residual factors for all reflections included in the refinement	0.0516
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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
199348 (current)	2017-07-27	cif/ Adding structures of 1546734, 1546735 via cif-deposit CGI script.	1546735.cif