Crystallography Open Database

Information card for entry 7227343

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Structure parameters

Chemical name	N,N'-bis(isoquinolinecarboxamide)-1,6-hexane
Formula	C26 H26 N4 O2
Calculated formula	C26 H26 N4 O2
SMILES	C(=O)(c1nccc2c1cccc2)NCCCCCCNC(=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	12.7248 ± 0.0003 Å
b	9.5216 ± 0.0002 Å
c	18.8321 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	2281.71 ± 0.09 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0527
Residual factor for significantly intense reflections	0.0471
Weighted residual factors for significantly intense reflections	0.1358
Weighted residual factors for all reflections included in the refinement	0.1432
Goodness-of-fit parameter for all reflections included in the refinement	1.064
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
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7227343.cif
193763	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.	7227343.cif
189870	2017-01-05	cif/ Adding structures of 7227343, 7227344, 7227345, 7227346, 7227347, 7227348, 7227349, 7227350, 7227351 via cif-deposit CGI script.	7227343.cif