Crystallography Open Database

Information card for entry 7206346

7206345 << 7206346 >> 7206347

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Coordinates	7206346.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H18 N2 O2 S
Calculated formula	C17 H18 N2 O2 S
Title of publication	Structure prediction, disorder and dynamics in a DMSO solvate of carbamazepine.
Authors of publication	Cruz-Cabeza, Aurora J; Day, Graeme M.; Jones, William
Journal of publication	Physical chemistry chemical physics : PCCP
Year of publication	2011
Journal volume	13
Journal issue	28
Pages of publication	12808 - 12816
a	8.8708 ± 0.0002 Å
b	12.1901 ± 0.0003 Å
c	14.6128 ± 0.0004 Å
α	94.97 ± 0.001°
β	100.217 ± 0.001°
γ	95.036 ± 0.001°
Cell volume	1540.67 ± 0.07 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0716
Residual factor for significantly intense reflections	0.0475
Weighted residual factors for significantly intense reflections	0.1213
Weighted residual factors for all reflections included in the refinement	0.138
Goodness-of-fit parameter for all reflections included in the refinement	1.075
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
180394 (current)	2016-03-26	cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/63.	7206346.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7206346.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7206346.cif
23608	2011-08-09	../uploads/cif-deposit/cod/cif Adding structures of 7206343, 7206344, 7206345, 7206346, 7206347 via cif-deposit CGI script.	7206346.cif