Crystallography Open Database

Information card for entry 7227345

Preview

Coordinates	7227345.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	N,N'-bis(1-isoquinolinecarboxamide)-1,2-ethane
Formula	C22 H18 N4 O2
Calculated formula	C22 H18 N4 O2
SMILES	C(=O)(c1c2ccccc2ccn1)NCCNC(=O)c1c2ccccc2ccn1
Title of publication	Crystal structure analysis of supramolecular arrangements in bis(1-isoquinolinecarboxamide)alkanes and their Ag(i) complexes
Authors of publication	Parra, Nicole; Belmar, Julio B.; Jiménez, Claudio A.; Pasán, Jorge; Ruiz-Pérez, Catalina
Journal of publication	CrystEngComm
Year of publication	2017
Journal volume	19
Journal issue	7
Pages of publication	1076
a	19.2319 ± 0.0008 Å
b	13.1155 ± 0.0002 Å
c	9.2503 ± 0.0004 Å
α	90°
β	128.558 ± 0.006°
γ	90°
Cell volume	1824.56 ± 0.19 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0467
Residual factor for significantly intense reflections	0.045
Weighted residual factors for significantly intense reflections	0.1138
Weighted residual factors for all reflections included in the refinement	0.1156
Goodness-of-fit parameter for all reflections included in the refinement	1.104
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
193763 (current)	2017-03-05	cif/ Updating files of 7227343, 7227344, 7227345, 7227346, 7227347, 7227348, 7227349, 7227350, 7227351 Original log message: Adding full bibliography for 7227343--7227351.cif.	7227345.cif
189870	2017-01-05	cif/ Adding structures of 7227343, 7227344, 7227345, 7227346, 7227347, 7227348, 7227349, 7227350, 7227351 via cif-deposit CGI script.	7227345.cif