Crystallography Open Database

Information card for entry 7214512

Preview

Coordinates	7214512.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H44 Cl6 I3 N O2
Calculated formula	C34 H44 Cl6 I3 N O2
SMILES	C(#CCOc1cc(c(cc1Cl)Cl)Cl)I.[I-].[N+](CCCC)(CCCC)(CCCC)CCCC.C(#CCOc1cc(c(cc1Cl)Cl)Cl)I
Title of publication	Polymorphs and co-crystals of haloprogin: an antifungal agent
Authors of publication	Baldrighi, Michele; Bartesaghi, Davide; Cavallo, Gabriella; Chierotti, Michele R.; Gobetto, Roberto; Metrangolo, Pierangelo; Pilati, Tullio; Resnati, Giuseppe; Terraneo, Giancarlo
Journal of publication	CrystEngComm
Year of publication	2014
Journal volume	16
Journal issue	26
Pages of publication	5897
a	8.9174 ± 0.0009 Å
b	15.2187 ± 0.0012 Å
c	31.429 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	4265.3 ± 0.7 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.0524
Residual factor for significantly intense reflections	0.0341
Weighted residual factors for significantly intense reflections	0.0736
Weighted residual factors for all reflections included in the refinement	0.0869
Goodness-of-fit parameter for all reflections included in the refinement	1.079
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
180476 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/45.	7214512.cif
119401	2014-07-07	cif/ Updating files of 7214510, 7214511, 7214512, 7214513, 7214514, 7214515 Original log message: Adding full bibliography for 7214510--7214515.cif.	7214512.cif
110110	2014-04-18	cif/ Adding structures of 7214510, 7214511, 7214512, 7214513, 7214514, 7214515 via cif-deposit CGI script.	7214512.cif