Crystallography Open Database

Information card for entry 4508997

Preview

Coordinates	4508997.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H19 N3 O3
Calculated formula	C22 H19 N3 O3
SMILES	O=C(N)N1c2ccccc2C=Cc2ccccc12.O=C(O)c1ccc(N)cc1
Title of publication	Role of Cocrystal and Solution Chemistry on the Formation and Stability of Cocrystals with Different Stoichiometry
Authors of publication	Jayasankar, Adivaraha; Reddy, L. Sreenivas; Bethune, Sarah J.; Rodríguez-Hornedo, Naír
Journal of publication	Crystal Growth & Design
Year of publication	2009
Journal volume	9
Journal issue	2
Pages of publication	889
a	5.1909 ± 0.0004 Å
b	18.4126 ± 0.0013 Å
c	19.0481 ± 0.0014 Å
α	90°
β	97.774 ± 0.001°
γ	90°
Cell volume	1803.8 ± 0.2 Å³
Cell temperature	85 ± 2 K
Ambient diffraction temperature	85 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.046
Residual factor for significantly intense reflections	0.0406
Weighted residual factors for significantly intense reflections	0.1051
Weighted residual factors for all reflections included in the refinement	0.1093
Goodness-of-fit parameter for all reflections included in the refinement	1.058
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
179625 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/89.	4508997.cif
97069	2014-01-29	cif/ Adding structures of 4508997 via cif-deposit CGI script.	4508997.cif