Crystallography Open Database

Information card for entry 7230291

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Coordinates	7230291.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Benzylammonium Formate
Formula	C8 H11 N O2
Calculated formula	C8 H11 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	8.5468 ± 0.0005 Å
b	11.0536 ± 0.0007 Å
c	17.5296 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	1656.07 ± 0.17 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	99.99 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0398
Residual factor for significantly intense reflections	0.0354
Weighted residual factors for significantly intense reflections	0.0975
Weighted residual factors for all reflections included in the refinement	0.1027
Goodness-of-fit parameter for all reflections included in the refinement	1.045
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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