Crystallography Open Database

Information card for entry 7211598

Preview

Coordinates	7211598.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H18 N O2
Calculated formula	C17.875 H16.125 N O2
Title of publication	Chiral co-crystal solid solution: structures, melting point phase diagram, and chiral enrichment of (ibuprofen)2(4,4-dipyridyl)
Authors of publication	Chen, Shuang; Xi, Hanmi; Henry, Rodger F.; Marsden, Ian; Zhang, Geoff G. Z.
Journal of publication	CrystEngComm
Year of publication	2010
Journal volume	12
Journal issue	5
Pages of publication	1485
a	5.702 ± 0.003 Å
b	11.6 ± 0.007 Å
c	24.523 ± 0.014 Å
α	93.589 ± 0.013°
β	90.734 ± 0.012°
γ	103.756 ± 0.011°
Cell volume	1571.8 ± 1.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.2764
Residual factor for significantly intense reflections	0.2123
Weighted residual factors for significantly intense reflections	0.4897
Weighted residual factors for all reflections included in the refinement	0.5365
Goodness-of-fit parameter for all reflections included in the refinement	1.536
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
180446 (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 7/21/15.	7211598.cif
92139	2014-01-12	cif/ Adding structures of 7211597, 7211598, 7211599, 7211600, 7211601 via cif-deposit CGI script.	7211598.cif