Crystallography Open Database

Information card for entry 7230292

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Structure parameters

Chemical name	3-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	16.9827 ± 0.0008 Å
b	4.8029 ± 0.0002 Å
c	11.5315 ± 0.0006 Å
α	90°
β	103.947 ± 0.003°
γ	90°
Cell volume	912.85 ± 0.08 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 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	0.0435
Residual factor for significantly intense reflections	0.0365
Weighted residual factors for significantly intense reflections	0.0982
Weighted residual factors for all reflections included in the refinement	0.1046
Goodness-of-fit parameter for all reflections included in the refinement	0.945
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
301866 (current)	2025-08-23	Add cross-references to PubChem compounds in COD range 7/23/ Each referenced PubChem compound corresponds to the full crystal structure.	7230292.cif
229057	2019-11-17	cif/ Updating files of 7230287, 7230288, 7230289, 7230290, 7230291, 7230292, 7230293, 7230294 Original log message: Adding full bibliography for 7230287--7230294.cif.	7230292.cif
206915	2018-03-13	cif/ Adding structures of 7230287, 7230288, 7230289, 7230290, 7230291, 7230292, 7230293, 7230294 via cif-deposit CGI script.	7230292.cif