Crystallography Open Database

Information card for entry 4331994

4331993 << 4331994 >> 4331995

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Coordinates	4331994.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H23.33 N2 Na2 O13.66 S2
Calculated formula	C16 H18 N2 Na1.99 O13.64 S2
Title of publication	Supramolecuar Motifs in s-Block Metal-Bound Sulfonated Monoazo Dyes: The Case of Orange G
Authors of publication	Kennedy, Alan R.; Kirkhouse, Jennifer B. A.; Whyte, Lynda
Journal of publication	Inorganic Chemistry
Year of publication	2006
Journal volume	45
Journal issue	7
Pages of publication	2965 - 2971
a	8.9 ± 0.0003 Å
b	10.4701 ± 0.0004 Å
c	13.7349 ± 0.0007 Å
α	73.488 ± 0.002°
β	79.289 ± 0.002°
γ	69.499 ± 0.002°
Cell volume	1144.05 ± 0.08 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0571
Residual factor for significantly intense reflections	0.0452
Weighted residual factors for significantly intense reflections	0.1179
Weighted residual factors for all reflections included in the refinement	0.1275
Goodness-of-fit parameter for all reflections included in the refinement	1.089
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
179422 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/19.	4331994.cif
98017	2014-01-29	cif/ Adding structures of 4331991, 4331992, 4331993, 4331994, 4331995, 4331996, 4331997, 4331998, 4331999 via cif-deposit CGI script.	4331994.cif