Crystallography Open Database

Information card for entry 7231889

Preview

Coordinates	7231889.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H18 N2 O3
Calculated formula	C15 H18 N2 O3
Title of publication	Design of 4-aminobenzoic acid two-component molecular crystals: prediction and experiments
Authors of publication	Manin, Alex N.; Drozd, Ksenia V.; Churakov, Andrei V.; Perlovich, German L.
Journal of publication	CrystEngComm
Year of publication	2019
Journal volume	21
Journal issue	13
Pages of publication	2119
a	12.8319 ± 0.0009 Å
b	11.667 ± 0.0008 Å
c	9.5936 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	1436.26 ± 0.18 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0356
Residual factor for significantly intense reflections	0.0329
Weighted residual factors for significantly intense reflections	0.0862
Weighted residual factors for all reflections included in the refinement	0.0886
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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
223637 (current)	2019-11-07	cif/ Updating files of 7231888, 7231889, 7231890, 7231891, 7231892 Original log message: Adding full bibliography for 7231888--7231892.cif.	7231889.cif
212203	2018-11-28	cif/ Adding structures of 7231888, 7231889, 7231890, 7231891, 7231892 via cif-deposit CGI script.	7231889.cif