Crystallography Open Database

Information card for entry 7206200

7206199 << 7206200 >> 7206201

Preview

Coordinates	7206200.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H70 N12 O12 S6
Calculated formula	C56 H70 N12 O12 S6
Title of publication	Comparison of the polymorphs and solvates of two analogous fungicides—a case study of the applicability of a supramolecular synthon approach in crystal engineering
Authors of publication	Nauha, Elisa; Ojala, Antti; Nissinen, Maija; Saxell, Heidi
Journal of publication	CrystEngComm
Year of publication	2011
Journal volume	13
Journal issue	15
Pages of publication	4956
a	11.7631 ± 0.0002 Å
b	11.7631 ± 0.0002 Å
c	48.5257 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	6714.5 ± 0.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	95
Hermann-Mauguin space group symbol	P 43 2 2
Hall space group symbol	P 4cw 2c
Residual factor for all reflections	0.0631
Residual factor for significantly intense reflections	0.0434
Weighted residual factors for significantly intense reflections	0.0987
Weighted residual factors for all reflections included in the refinement	0.1084
Goodness-of-fit parameter for all reflections included in the refinement	1.043
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
180393 (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 7/20/62.	7206200.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7206200.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7206200.cif
23572	2011-08-09	../uploads/cif-deposit/cod/cif Adding structures of 7206193, 7206194, 7206195, 7206196, 7206197, 7206198, 7206199, 7206200, 7206201, 7206202 via cif-deposit CGI script.	7206200.cif