Crystallography Open Database

Information card for entry 7233364

Preview

Coordinates	7233364.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H18 Br N5 O8
Calculated formula	C26 H18 Br N5 O8
Title of publication	Combining two distinctive intermolecular forces in designing ternary co-crystals and molecular salts of 1,3,5-trinitrobenzene, 9-anthracenecarboxylic acid and ten substituted pyridines
Authors of publication	Hill, Tania; Erasmus, Rudolph M.; Levendis, Demetrius C.; Lemmerer, Andreas
Journal of publication	CrystEngComm
Year of publication	2019
Journal volume	21
Journal issue	35
Pages of publication	5206
a	21.301 ± 0.005 Å
b	7.2862 ± 0.0013 Å
c	17.188 ± 0.003 Å
α	90°
β	113.047 ± 0.005°
γ	90°
Cell volume	2454.7 ± 0.8 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
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	0.1062
Residual factor for significantly intense reflections	0.0564
Weighted residual factors for significantly intense reflections	0.1188
Weighted residual factors for all reflections included in the refinement	0.1378
Goodness-of-fit parameter for all reflections included in the refinement	1.025
Diffraction radiation probe	x-ray
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
223709 (current)	2019-11-07	cif/ Updating files of 7233356, 7233357, 7233358, 7233359, 7233360, 7233361, 7233362, 7233363, 7233364, 7233365 Original log message: Adding full bibliography for 7233356--7233365.cif.	7233364.cif
217471	2019-08-09	cif/ Adding structures of 7233356, 7233357, 7233358, 7233359, 7233360, 7233361, 7233362, 7233363, 7233364, 7233365 via cif-deposit CGI script.	7233364.cif