Crystallography Open Database

Information card for entry 7219277

7219276 << 7219277 >> 7219278

Preview

Coordinates	7219277.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C41 H50.98 N6 O26 S4
Calculated formula	C41 H50.986 N6 O26 S4
Title of publication	Solvent control in the formation of supramolecular host‒guest complexes of isoniazid with p-sulfonatocalix[4]arene
Authors of publication	Danylyuk, Oksana; Butkiewicz, Helena; Coleman, Anthony W.; Suwinska, Kinga
Journal of publication	CrystEngComm
Year of publication	2015
Journal volume	17
Journal issue	8
Pages of publication	1745
a	12.4798 ± 0.0005 Å
b	12.6682 ± 0.0004 Å
c	17.6904 ± 0.0005 Å
α	77.545 ± 0.003°
β	75.299 ± 0.003°
γ	67.843 ± 0.003°
Cell volume	2482.9 ± 0.16 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0557
Residual factor for significantly intense reflections	0.045
Weighted residual factors for significantly intense reflections	0.1105
Weighted residual factors for all reflections included in the refinement	0.1176
Goodness-of-fit parameter for all reflections included in the refinement	0.863
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
180523 (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 7/21/92.	7219277.cif
133238	2015-03-06	cif/ Updating files of 7219275, 7219276, 7219277, 7219278 Original log message: Adding full bibliography for 7219275--7219278.cif.	7219277.cif
129568	2015-01-13	cif/ Adding structures of 7219275, 7219276, 7219277, 7219278 via cif-deposit CGI script.	7219277.cif