Crystallography Open Database

Information card for entry 7208606

7208605 << 7208606 >> 7208607

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Coordinates	7208606.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H13 N3 O2 S
Calculated formula	C14 H13 N3 O2 S
Title of publication	A model for a solvent-free synthetic organic research laboratory: click-mechanosynthesis and structural characterization of thioureas without bulk solvents
Authors of publication	Štrukil, Vjekoslav; Igrc, Marina D.; Fábián, László; Eckert-Maksić, Mirjana; Childs, Scott L.; Reid, David G.; Duer, Melinda J.; Halasz, Ivan; Mottillo, Cristina; Friščić, Tomislav
Journal of publication	Green Chemistry
Year of publication	2012
Journal volume	14
Journal issue	9
Pages of publication	2462
a	14.50439 ± 0.00092 Å
b	13.62318 ± 0.00093 Å
c	7.14076 ± 0.00026 Å
α	90°
β	90°
γ	90°
Cell volume	1410.99 ± 0.14 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
RFsqd	0.0174
Goodness-of-fit parameter for all reflections	0.732
Method of determination	powder diffraction
Diffraction radiation wavelength	1.54059 Å
Diffraction radiation type	CuKα_1
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7208606.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7208606.cif
66550	2012-09-11	cif/ Adding structures of 7208599, 7208600, 7208601, 7208602, 7208603, 7208604, 7208605, 7208606 via cif-deposit CGI script.	7208606.cif