Crystallography Open Database

Information card for entry 1546734

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Structure parameters

Formula	C18 H19 F6 N2 O P
Calculated formula	C18 H19 F6 N2 O P
SMILES	O(Cc1ccc(C[n+]2cn(cc2)C)cc1)c1ccccc1.[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	10.1719 ± 0.0008 Å
b	17.7909 ± 0.0014 Å
c	11.0986 ± 0.0009 Å
α	90°
β	110.562 ± 0.003°
γ	90°
Cell volume	1880.5 ± 0.3 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
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	0.0882
Residual factor for significantly intense reflections	0.0555
Weighted residual factors for significantly intense reflections	0.1341
Weighted residual factors for all reflections included in the refinement	0.1521
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1546734.cif
199348	2017-07-27	cif/ Adding structures of 1546734, 1546735 via cif-deposit CGI script.	1546734.cif