Crystallography Open Database

Information card for entry 7233334

Preview

Coordinates	7233334.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C7 H6 Br2 O
Calculated formula	C7 H6 Br2 O
Title of publication	Halobenzyl alcohols as structurally simple organogelators
Authors of publication	Prathap, Annamalai; Ravi, Arthi; Pathan, Javed R.; Sureshan, Kana M.
Journal of publication	CrystEngComm
Year of publication	2019
Journal volume	21
Journal issue	35
Pages of publication	5310
a	4.2512 ± 0.0009 Å
b	14.458 ± 0.003 Å
c	13.5 ± 0.003 Å
α	90°
β	97.411 ± 0.008°
γ	90°
Cell volume	822.8 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 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	0.0703
Residual factor for significantly intense reflections	0.0369
Weighted residual factors for significantly intense reflections	0.0711
Weighted residual factors for all reflections included in the refinement	0.0817
Goodness-of-fit parameter for all reflections included in the refinement	1.051
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
223706 (current)	2019-11-07	cif/ Updating files of 7233329, 7233330, 7233331, 7233332, 7233333, 7233334 Original log message: Adding full bibliography for 7233329--7233334.cif.	7233334.cif
217407	2019-08-06	cif/ Adding structures of 7233329, 7233330, 7233331, 7233332, 7233333, 7233334 via cif-deposit CGI script.	7233334.cif