Crystallography Open Database

Information card for entry 7240007

Preview

Coordinates	7240007.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H4 F N O2
Calculated formula	C8 H4 F N O2
SMILES	Fc1ccc2NC(=O)C(=O)c2c1
Title of publication	Probing the distinct nanomechanical behaviour of a new co-crystal and a known solvate of 5-fluoroisatin and identification of a new polymorph
Authors of publication	Mondal, Pradip Kumar; Bhandary, Subhrajyoti; Javoor, Manjunath G.; Cleetus, Annie; Mangalampalli, S. R. N. Kiran; Ramamurty, Upadrasta; Chopra, Deepak
Journal of publication	CrystEngComm
Year of publication	2020
Journal volume	22
Journal issue	15
Pages of publication	2566 - 2572
a	3.7104 ± 0.0004 Å
b	12.1407 ± 0.0015 Å
c	14.766 ± 0.0015 Å
α	90°
β	93.397 ± 0.004°
γ	90°
Cell volume	663.99 ± 0.13 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.106
Residual factor for significantly intense reflections	0.0599
Weighted residual factors for significantly intense reflections	0.1089
Weighted residual factors for all reflections included in the refinement	0.1236
Goodness-of-fit parameter for all reflections included in the refinement	1.058
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
257482 (current)	2020-10-06	cif/ Updating files of 7240004, 7240005, 7240006, 7240007 Original log message: Adding full bibliography for 7240004--7240007.cif.	7240007.cif
251613	2020-05-05	cif/ Updating files of 7240004, 7240005, 7240006, 7240007 Original log message: Adding full bibliography for 7240004--7240007.cif.	7240007.cif
248634	2020-03-03	cif/ Adding structures of 7240004, 7240005, 7240006, 7240007 via cif-deposit CGI script.	7240007.cif