Crystallography Open Database

Information card for entry 7230521

Preview

Coordinates	7230521.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H6.24 F1.76 O2
Calculated formula	C9 H6.24 F1.76 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	3.7674 ± 0.0011 Å
b	6.5778 ± 0.0019 Å
c	31.345 ± 0.009 Å
α	90°
β	91.121 ± 0.015°
γ	90°
Cell volume	776.6 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
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	0.0997
Residual factor for significantly intense reflections	0.0807
Weighted residual factors for significantly intense reflections	0.235
Weighted residual factors for all reflections included in the refinement	0.2528
Goodness-of-fit parameter for all reflections included in the refinement	1.096
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.	7230521.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.	7230521.cif