Crystallography Open Database

Information card for entry 8103148

Preview

Coordinates	8103148.cif

Structure parameters

Formula	C22 H23 N5 O
Calculated formula	C22 H23 N5 O
SMILES	O(c1c(/C=N/C(=C(N)/C#N)C#N)ccc(N(CC)CC)c1)Cc1ccccc1
Title of publication	Crystal structure of (Z)-2-amino-3-[(E)-2-(benzyloxy)-4-(diethylamino)-benzylideneamino]-2-butenedinitrile, C22H23N5O
Authors of publication	Byung-Soon Kim; Shinya Matsumoto; Young-A Son
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2011
Journal volume	226
Journal issue	3
Pages of publication	428
a	14.229 ± 0.0003 Å
b	18.1985 ± 0.0003 Å
c	16.0679 ± 0.0003 Å
α	90°
β	101.379 ± 0.0007°
γ	90°
Cell volume	4078.94 ± 0.13 Å³
Cell temperature	296.1 K
Ambient diffraction temperature	296.1 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for significantly intense reflections	0.0526
Weighted residual factors for all reflections included in the refinement	0.0836
Goodness-of-fit parameter for all reflections included in the refinement	1.16
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176466 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8.	8103148.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8103148.cif
29125	2011-11-02	../uploads/cif-deposit/cod/cif Adding structures of 8103148 via cif-deposit CGI script.	8103148.cif