Crystallography Open Database

Information card for entry 2310765

Preview

Coordinates	2310765.cif
Original IUCr paper	HTML

Structure parameters

Formula	C17 H22 F N O2
Calculated formula	C17 H22 F N O2
Title of publication	N-H...O and C-H...F hydrogen bonds in the incommensurately modulated crystal structure of adamantan-1-ammonium 4-fluorobenzoate.
Authors of publication	Schönleber, Andreas; van Smaalen, Sander; Weiss, Hans Christoph; Kesel, Andreas J.
Journal of publication	Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials
Year of publication	2014
Journal volume	70
Journal issue	4
Pages of publication	652 - 659
a	10.8498 ± 0.0001 Å
b	6.5247 ± 0.0001 Å
c	21.3826 ± 0.0003 Å
α	90°
β	98.246 ± 0.001°
γ	90°
Cell volume	1498.06 ± 0.03 Å³
Cell temperature	97 ± 0.1 K
Ambient diffraction temperature	293 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	0.0953
Residual factor for significantly intense reflections	0.0511
Weighted residual factors for significantly intense reflections	0.0618
Weighted residual factors for all reflections included in the refinement	0.0713
Goodness-of-fit parameter for significantly intense reflections	2.17
Goodness-of-fit parameter for all reflections included in the refinement	1.76
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
201409 (current)	2017-09-28	cif/2/31/07/ Updating bibliography in entries 2310762-2310766.	2310765.cif
176429	2016-02-13	cif/ (antanas@kurmis) Replacing _cod_chemical_formula_sum_orig tag with _cod_original_formula_sum tag in multiple entries since the replaced tag is deprecated according to the COD CIF dictionary.	2310765.cif
160951	2015-10-07	cif/ Adding structures of 2310765 via cif-deposit CGI script.	2310765.cif