Crystallography Open Database

Information card for entry 7232027

7232026 << 7232027 >> 7232028

Preview

Coordinates	7232027.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H12 Br N O3
Calculated formula	C13 H12 Br N O3
Title of publication	Bromine‒bromine interactions enhanced plasticity for the bending of a single crystal without affecting fluorescent properties
Authors of publication	Paikar, Arpita; Podder, Debasish; Chowdhury, Srayoshi Roy; Sasmal, Supriya; Haldar, Debasish
Journal of publication	CrystEngComm
Year of publication	2019
Journal volume	21
Journal issue	4
Pages of publication	589
a	11.557 ± 0.0004 Å
b	4.03422 ± 0.00016 Å
c	27.4354 ± 0.0015 Å
α	90°
β	95.906 ± 0.004°
γ	90°
Cell volume	1272.34 ± 0.1 Å³
Cell temperature	100.01 ± 0.1 K
Ambient diffraction temperature	100.01 ± 0.1 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0448
Residual factor for significantly intense reflections	0.0393
Weighted residual factors for significantly intense reflections	0.0846
Weighted residual factors for all reflections included in the refinement	0.0866
Goodness-of-fit parameter for all reflections included in the refinement	1.27
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
223580 (current)	2019-11-07	cif/ Updating files of 7232027 Original log message: Adding full bibliography for 7232027.cif.	7232027.cif
212668	2018-12-20	cif/ Adding structures of 7232027 via cif-deposit CGI script.	7232027.cif