Crystallography Open Database

Information card for entry 7210154

Preview

Coordinates	7210154.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H18 N2 O6
Calculated formula	C22 H18 N2 O6
SMILES	OC(=O)c1ccc(O)cc1.OC(=O)c1ccc(O)cc1.n1ccnc2c1cccc2
Title of publication	Synthon identification in co-crystals and polymorphs with IR spectroscopy. Primary amides as a case study
Authors of publication	Mukherjee, Arijit; Tothadi, Srinu; Chakraborty, Shaunak; Ganguly, Somnath; Desiraju, Gautam R.
Journal of publication	CrystEngComm
Year of publication	2013
Journal volume	15
Journal issue	23
Pages of publication	4640
a	6.9109 ± 0.0014 Å
b	12.289 ± 0.003 Å
c	12.647 ± 0.003 Å
α	112.713 ± 0.008°
β	93.424 ± 0.007°
γ	103.103 ± 0.007°
Cell volume	951.9 ± 0.4 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0677
Residual factor for significantly intense reflections	0.0603
Weighted residual factors for significantly intense reflections	0.1615
Weighted residual factors for all reflections included in the refinement	0.1647
Goodness-of-fit parameter for all reflections included in the refinement	1.214
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
180432 (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 7/21/01.	7210154.cif
87045	2013-07-13	cif/ Adding structures of 7210153, 7210154, 7210155, 7210156 via cif-deposit CGI script.	7210154.cif