Crystallography Open Database

Information card for entry 7231892

Preview

Coordinates	7231892.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H13 N3 O4
Calculated formula	C12 H13 N3 O4
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	10.1018 ± 0.0005 Å
b	11.3577 ± 0.0005 Å
c	21.6477 ± 0.001 Å
α	90°
β	98.4472 ± 0.0007°
γ	90°
Cell volume	2456.8 ± 0.2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0423
Residual factor for significantly intense reflections	0.0357
Weighted residual factors for significantly intense reflections	0.0902
Weighted residual factors for all reflections included in the refinement	0.0944
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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.	7231892.cif
212203	2018-11-28	cif/ Adding structures of 7231888, 7231889, 7231890, 7231891, 7231892 via cif-deposit CGI script.	7231892.cif