Crystallography Open Database

Information card for entry 7230291

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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

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.	7230291.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.	7230291.cif
206915	2018-03-13	cif/ Adding structures of 7230287, 7230288, 7230289, 7230290, 7230291, 7230292, 7230293, 7230294 via cif-deposit CGI script.	7230291.cif