Crystallography Open Database

Information card for entry 7230530

Preview

Coordinates	7230530.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H6.5 F1.51 O2
Calculated formula	C9 H6.495 F1.505 O2
Title of publication	Exploring the structural landscape with ‘partial’ fluoro-substitution as a probe
Authors of publication	Chakraborty, Shaunak; Desiraju, Gautam R.
Journal of publication	CrystEngComm
Year of publication	2018
Journal volume	20
Journal issue	20
Pages of publication	2793
a	3.783 ± 0.006 Å
b	6.316 ± 0.01 Å
c	16.16 ± 0.03 Å
α	86.25 ± 0.02°
β	85.69 ± 0.04°
γ	87.28 ± 0.03°
Cell volume	383.9 ± 1.1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.09
Residual factor for significantly intense reflections	0.0622
Weighted residual factors for significantly intense reflections	0.1487
Weighted residual factors for all reflections included in the refinement	0.1701
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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
229045 (current)	2019-11-17	cif/ Updating files of 7230514, 7230515, 7230516, 7230517, 7230518, 7230519, 7230520, 7230521, 7230522, 7230523, 7230524, 7230525, 7230526, 7230527, 7230528, 7230529, 7230530, 7230531, 7230532, 7230533, 7230534, 7230535, 7230536, 7230537, 7230538, 7230539, 7230540 Original log message: Adding full bibliography for 7230514--7230540.cif.	7230530.cif
207426	2018-04-21	cif/ Adding structures of 7230514, 7230515, 7230516, 7230517, 7230518, 7230519, 7230520, 7230521, 7230522, 7230523, 7230524, 7230525, 7230526, 7230527, 7230528, 7230529, 7230530, 7230531, 7230532, 7230533, 7230534, 7230535, 7230536, 7230537, 7230538, 7230539, 7230540 via cif-deposit CGI script.	7230530.cif