Crystallography Open Database

Information card for entry 7208004

7208003 << 7208004 >> 7208005

Preview

Coordinates	7208004.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Sodium hydrogen bis(naproxate) methanol solvate
Formula	C30 H35 Na O8
Calculated formula	C30 H35 Na O8
SMILES	[Na+].c12c(ccc(OC)c2)cc(cc1)[C@H](C)C(=O)O.[O-]C(=O)[C@H](c1cc3ccc(cc3cc1)OC)C.OC.OC
Title of publication	Design and synthesis of solid state structures with conjugate acid‒base pair interactions
Authors of publication	Perumalla, Sathyanarayana Reddy; Sun, Changquan Calvin
Journal of publication	CrystEngComm
Year of publication	2012
Journal volume	14
Journal issue	11
Pages of publication	3851
a	8.8921 ± 0.0012 Å
b	5.775 ± 0.0008 Å
c	26.92 ± 0.004 Å
α	90°
β	95.899 ± 0.003°
γ	90°
Cell volume	1375.1 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0497
Residual factor for significantly intense reflections	0.0374
Weighted residual factors for significantly intense reflections	0.0903
Weighted residual factors for all reflections included in the refinement	0.0957
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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
180411 (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 7/20/80.	7208004.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7208004.cif
60419	2012-06-14	cif/ Adding structures of 7208003, 7208004, 7208005 via cif-deposit CGI script.	7208004.cif