Crystallography Open Database

Information card for entry 4506715

Preview

Coordinates	4506715.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	2-fluorobenzoylcarvacryl thiourea, Form II
Formula	C18 H18 F N2 O2 S
Calculated formula	C18 H18 F N2 O2 S
Title of publication	Tracing a Common “Origin” of Phase Transformation, Polymorphism, Disorder, Isosterism, and Isostructuralism in Fluorobenzoylcarvacryl Thiourea
Authors of publication	Dikundwar, Amol G.; Pete, Umesh D.; Zade, Chetan M.; Bendre, Ratnamala S.; Guru Row, Tayur N.
Journal of publication	Crystal Growth & Design
Year of publication	2012
Journal volume	12
Journal issue	9
Pages of publication	4530
a	23.5271 ± 0.0012 Å
b	10.7467 ± 0.0006 Å
c	13.5653 ± 0.0009 Å
α	90°
β	97.631 ± 0.005°
γ	90°
Cell volume	3399.5 ± 0.3 Å³
Cell temperature	100 ± 1 K
Ambient diffraction temperature	100 ± 1 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0418
Residual factor for significantly intense reflections	0.0331
Weighted residual factors for significantly intense reflections	0.0856
Weighted residual factors for all reflections included in the refinement	0.0903
Goodness-of-fit parameter for all reflections included in the refinement	1.064
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
179603 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/67.	4506715.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4506715.cif
71773	2013-01-21	cif/ Adding structures of 4506715 via cif-deposit CGI script.	4506715.cif