Crystallography Open Database

Information card for entry 7230287

Preview

Coordinates	7230287.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	2-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	6.9761 ± 0.0006 Å
b	7.6181 ± 0.0006 Å
c	8.3283 ± 0.0007 Å
α	90°
β	94.646 ± 0.004°
γ	90°
Cell volume	441.15 ± 0.06 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0718
Residual factor for significantly intense reflections	0.0709
Weighted residual factors for significantly intense reflections	0.2021
Weighted residual factors for all reflections included in the refinement	0.2041
Goodness-of-fit parameter for all reflections included in the refinement	1.114
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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