Crystallography Open Database

Information card for entry 1505197

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Structure parameters

Formula	C26 H22 N4 O2
Calculated formula	C26 H22 N4 O2
SMILES	n1ccc(cc1)CCc1ccncc1.N#Cc1ccc(cc1)O.N#Cc1ccc(cc1)O
Title of publication	Hierarchy of Supramolecular Synthons: Persistent Hydroxyl···Pyridine Hydrogen Bonds in Cocrystals That Contain a Cyano Acceptor
Authors of publication	Bis, Joanna A.; Vishweshwar, Peddy; Weyna, David; Zaworotko, Michael J.
Journal of publication	Molecular Pharmaceutics
Year of publication	2007
Journal volume	4
Journal issue	3
Pages of publication	401
a	11.195 ± 0.003 Å
b	7.335 ± 0.002 Å
c	13.53 ± 0.004 Å
α	90°
β	99.465 ± 0.007°
γ	90°
Cell volume	1095.9 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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 all reflections	0.1144
Residual factor for significantly intense reflections	0.0672
Weighted residual factors for significantly intense reflections	0.1377
Weighted residual factors for all reflections included in the refinement	0.1752
Goodness-of-fit parameter for all reflections included in the refinement	1.044
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
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1505197.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1505197.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505197.cif
45406	2012-03-20	../uploads/cif-deposit/cod/cif Adding structures of 1505197 via cif-deposit CGI script.	1505197.cif