Crystallography Open Database

Information card for entry 7230293

Preview

Coordinates	7230293.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	4-Methylbenzylammonium Formate
Formula	C9 H13 N O2
Calculated formula	C9 H13 N O2
Title of publication	π-Choreography in aromatic ammonium formate solids
Authors of publication	Oberle, Carl D.; Bequette, Dylan G.; Brewer, Taylor K.; Terry, Traviona R. R.; Beatty, Alicia M.
Journal of publication	CrystEngComm
Year of publication	2018
Journal volume	20
Journal issue	13
Pages of publication	1899
a	17.09 ± 0.008 Å
b	4.909 ± 0.002 Å
c	11.565 ± 0.006 Å
α	90°
β	109.75 ± 0.03°
γ	90°
Cell volume	913.2 ± 0.8 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273.15 K
Number of distinct elements	4
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	0.072
Residual factor for significantly intense reflections	0.0483
Weighted residual factors for significantly intense reflections	0.1261
Weighted residual factors for all reflections included in the refinement	0.1418
Goodness-of-fit parameter for all reflections included in the refinement	1.024
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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