Crystallography Open Database

Information card for entry 4511619

Preview

Coordinates	4511619.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H22 N4 O6
Calculated formula	C18 H22 N4 O6
SMILES	c1cc(ccn1)c1ccncc1.C(=O)(CCC(=O)N)O.C(=O)(CCC(=O)N)O
Title of publication	Comprehending the Formation of Eutectics and Cocrystals in Terms of Design and Their Structural Interrelationships
Authors of publication	Cherukuvada, Suryanarayan; Guru Row, Tayur N.
Journal of publication	Crystal Growth & Design
Year of publication	2014
Journal volume	14
Journal issue	8
Pages of publication	4187
a	7.1751 ± 0.0006 Å
b	10.1669 ± 0.0012 Å
c	12.6992 ± 0.0012 Å
α	82.037 ± 0.009°
β	81.412 ± 0.007°
γ	88.251 ± 0.008°
Cell volume	907.12 ± 0.16 Å³
Cell temperature	120 ± 0.1 K
Ambient diffraction temperature	120 ± 0.1 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	0.1101
Residual factor for significantly intense reflections	0.0793
Weighted residual factors for all reflections included in the refinement	0.2669
Goodness-of-fit parameter for all reflections included in the refinement	1.1876
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179663 (current)	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/16.	4511619.cif
122828	2014-09-06	cif/ Updating files of 4511616, 4511617, 4511618, 4511619 Original log message: Adding full bibliography for 4511616--4511619.cif.	4511619.cif
120085	2014-07-12	cif/ Adding structures of 4511619 via cif-deposit CGI script.	4511619.cif