Crystallography Open Database

Information card for entry 4502577

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Structure parameters

Formula	C26 H22 N4 O2
Calculated formula	C26 H22 N4 O2
SMILES	c1cnccc1c1cc(c(c2ccncc2)cc1c1ccncc1)c1ccncc1.O.O
Title of publication	Structure and Topology Versatility of Metal−Organic Frameworks Based on Tetradentate Ligands Isolated from Hydrothermal Metal/Ligand Reactions
Authors of publication	Hu, Sheng; Meng, Zhao-Sha; Tong, Ming-Liang
Journal of publication	Crystal Growth & Design
Year of publication	2010
Journal volume	10
Journal issue	4
Pages of publication	1742
a	12.5739 ± 0.0017 Å
b	6.2862 ± 0.0008 Å
c	15.712 ± 0.002 Å
α	90°
β	113.038 ± 0.003°
γ	90°
Cell volume	1142.9 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.069
Residual factor for significantly intense reflections	0.0535
Weighted residual factors for significantly intense reflections	0.1234
Weighted residual factors for all reflections included in the refinement	0.1326
Goodness-of-fit parameter for all reflections included in the refinement	1.079
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
301842 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure.	4502577.cif
179556	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 4/50/25.	4502577.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4502577.cif
36480	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 4502576, 4502577, 4502578, 4502579, 4502580 via cif-deposit CGI script.	4502577.cif